============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 9 1.000 -25.265 -19.619 94.809 -99.200 -91.000 PHE 16 1.000 -17.322 -16.852 87.530 -99.200 -91.000 PHE 23 1.000 -8.818 -13.849 77.647 -99.200 -91.000 PHE 114 1.000 76.915 4.701 5.279 -99.200 -91.000 PHE 155 1.000 34.228 5.091 49.448 -99.200 -91.000 PHE 160 1.000 27.238 -4.981 49.195 -99.200 -91.000 PHE 173 1.000 12.856 -7.092 64.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6bB1 ARG 41 HA 0.01 0.04 0.24 -0.75 4.34 3.89 3g6bB1 ARG 41 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 3g6bB1 ARG 41 HB3 0.01 0.04 -0.10 -0.04 1.80 1.72 3g6bB1 ARG 41 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 3g6bB1 ARG 41 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3g6bB1 ARG 41 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 3g6bB1 ARG 41 HD3 0.01 0.00 0.05 -0.04 3.22 3.24 3g6bB1 ILE 42 H 0.02 0.22 0.18 -0.55 8.25 8.12 3g6bB1 ILE 42 HA 0.04 0.14 0.72 -0.75 4.18 4.33 3g6bB1 ILE 42 HB 0.02 0.02 0.15 -0.04 1.89 2.03 3g6bB1 ILE 42 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.44 3g6bB1 ILE 42 HG13 0.02 0.05 0.04 -0.04 1.21 1.27 3g6bB1 ILE 42 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 3g6bB1 ILE 42 HD13 0.03 0.02 0.03 -0.04 0.88 0.92 3g6bB1 GLU 43 H 0.02 0.18 0.08 -0.55 8.60 8.34 3g6bB1 GLU 43 HA 0.04 0.14 0.49 -0.75 4.29 4.20 3g6bB1 GLU 43 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 3g6bB1 GLU 43 HB3 0.02 0.06 0.07 -0.04 1.99 2.09 3g6bB1 GLU 43 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 3g6bB1 GLU 43 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 3g6bB1 GLU 44 H 0.03 0.09 -0.60 -0.55 8.60 7.57 3g6bB1 GLU 44 HA 0.02 0.07 0.35 -0.75 4.29 3.98 3g6bB1 GLU 44 HB2 0.02 0.03 0.06 -0.04 2.09 2.15 3g6bB1 GLU 44 HB3 0.02 0.28 0.04 -0.04 1.99 2.28 3g6bB1 GLU 44 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 3g6bB1 GLU 44 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 3g6bB1 VAL 45 H 0.05 0.29 -0.29 -0.55 8.24 7.74 3g6bB1 VAL 45 HA 0.00 0.08 0.55 -0.75 4.13 4.01 3g6bB1 VAL 45 HB 0.05 0.06 0.13 -0.04 2.12 2.32 3g6bB1 VAL 45 HG13 0.20 0.07 -0.06 -0.04 0.97 1.13 3g6bB1 VAL 45 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.94 3g6bB1 LYS 46 H 0.10 0.26 -0.57 -0.55 8.42 7.65 3g6bB1 LYS 46 HA 0.33 0.04 0.50 -0.75 4.32 4.44 3g6bB1 LYS 46 HB2 0.07 0.25 0.22 -0.04 1.87 2.37 3g6bB1 LYS 46 HB3 0.08 -0.04 0.01 -0.04 1.79 1.80 3g6bB1 LYS 46 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 3g6bB1 LYS 46 HG3 0.08 0.13 0.07 -0.04 1.46 1.69 3g6bB1 LYS 46 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 3g6bB1 LYS 46 HD3 0.03 -0.08 0.04 -0.04 1.68 1.62 3g6bB1 LYS 46 HE2 0.00 -0.03 -0.14 -0.04 2.99 2.78 3g6bB1 LYS 46 HE3 0.00 0.10 0.02 -0.04 2.99 3.07 3g6bB1 GLU 47 H 0.06 0.38 -0.22 -0.55 8.60 8.27 3g6bB1 GLU 47 HA 0.06 0.02 0.34 -0.75 4.29 3.95 3g6bB1 GLU 47 HB2 0.02 0.19 0.08 -0.04 2.09 2.34 3g6bB1 GLU 47 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 3g6bB1 GLU 47 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 3g6bB1 GLU 47 HG3 0.04 0.04 0.06 -0.04 2.34 2.43 3g6bB1 ARG 48 H 0.02 0.24 -0.66 -0.55 8.46 7.51 3g6bB1 ARG 48 HA -0.04 0.07 0.54 -0.75 4.34 4.15 3g6bB1 ARG 48 HB2 -0.19 0.28 0.17 -0.04 1.90 2.12 3g6bB1 ARG 48 HB3 -0.24 -0.03 -0.01 -0.04 1.80 1.48 3g6bB1 ARG 48 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 3g6bB1 ARG 48 HG3 -0.10 0.00 0.05 -0.04 1.67 1.58 3g6bB1 ARG 48 HD2 -0.09 -0.02 0.04 -0.04 3.22 3.10 3g6bB1 ARG 48 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.14 3g6bB1 PHE 49 H 0.12 0.38 -0.04 -0.55 8.34 8.24 3g6bB1 PHE 49 HA 0.04 0.03 0.45 -0.75 4.62 4.39 3g6bB1 PHE 49 HB2 0.02 0.15 0.27 -0.04 3.15 3.54 3g6bB1 PHE 49 HB3 0.02 -0.02 0.04 -0.04 3.06 3.07 3g6bB1 PHE 49 HD2 0.02 0.03 0.06 -0.04 7.28 7.34 3g6bB1 PHE 49 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 3g6bB1 PHE 49 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 3g6bB1 VAL 50 H 0.18 0.57 0.01 -0.55 8.24 8.45 3g6bB1 VAL 50 HA 0.10 0.00 0.32 -0.75 4.13 3.80 3g6bB1 VAL 50 HB 0.07 0.05 0.06 -0.04 2.12 2.26 3g6bB1 VAL 50 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 3g6bB1 VAL 50 HG23 0.06 0.02 0.03 -0.04 0.95 1.02 3g6bB1 ASN 51 H 0.06 0.37 -0.53 -0.55 8.53 7.88 3g6bB1 ASN 51 HA 0.03 -0.01 0.46 -0.75 4.76 4.50 3g6bB1 ASN 51 HB2 0.01 -0.00 0.16 -0.04 2.88 3.01 3g6bB1 ASN 51 HB3 0.01 0.14 0.31 -0.04 2.79 3.20 3g6bB1 ASN 51 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 3g6bB1 ASN 51 HD22 -0.03 0.11 0.10 -0.04 7.74 7.88 3g6bB1 LEU 52 H 0.05 0.78 0.03 -0.55 8.37 8.68 3g6bB1 LEU 52 HA 0.02 -0.05 0.36 -0.75 4.35 3.92 3g6bB1 LEU 52 HB2 0.02 0.12 0.20 -0.04 1.64 1.94 3g6bB1 LEU 52 HB3 0.17 0.09 0.15 -0.04 1.64 2.01 3g6bB1 LEU 52 HG 0.27 -0.06 0.01 -0.04 1.64 1.83 3g6bB1 LEU 52 HD13 -0.07 -0.02 0.06 -0.04 0.93 0.86 3g6bB1 LEU 52 HD23 0.11 -0.00 0.00 -0.04 0.89 0.95 3g6bB1 ASN 53 H 0.14 0.53 -0.32 -0.55 8.53 8.33 3g6bB1 ASN 53 HA 0.27 -0.01 0.47 -0.75 4.76 4.73 3g6bB1 ASN 53 HB2 0.11 0.01 0.03 -0.04 2.88 2.99 3g6bB1 ASN 53 HB3 0.09 0.18 0.14 -0.04 2.79 3.17 3g6bB1 ASN 53 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 3g6bB1 ASN 53 HD22 0.05 0.06 -0.03 -0.04 7.74 7.78 3g6bB1 ARG 54 H 0.08 0.57 -0.08 -0.55 8.46 8.48 3g6bB1 ARG 54 HA 0.06 -0.03 0.43 -0.75 4.34 4.04 3g6bB1 ARG 54 HB2 0.04 0.05 0.19 -0.04 1.90 2.14 3g6bB1 ARG 54 HB3 0.03 0.16 0.21 -0.04 1.80 2.16 3g6bB1 ARG 54 HG2 0.03 -0.07 0.02 -0.04 1.67 1.60 3g6bB1 ARG 54 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 3g6bB1 ARG 54 HD2 0.02 -0.03 0.00 -0.04 3.22 3.16 3g6bB1 ARG 54 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 3g6bB1 LEU 55 H 0.04 0.42 -0.26 -0.55 8.37 8.03 3g6bB1 LEU 55 HA -0.02 0.02 0.44 -0.75 4.35 4.03 3g6bB1 LEU 55 HB2 -0.14 0.20 0.17 -0.04 1.64 1.83 3g6bB1 LEU 55 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.40 3g6bB1 LEU 55 HG -0.03 0.11 -0.06 -0.04 1.64 1.62 3g6bB1 LEU 55 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.78 3g6bB1 LEU 55 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.78 3g6bB1 PHE 56 H 0.16 0.47 -0.11 -0.55 8.34 8.30 3g6bB1 PHE 56 HA 0.01 0.01 0.47 -0.75 4.62 4.35 3g6bB1 PHE 56 HB2 0.02 0.15 0.28 -0.04 3.15 3.56 3g6bB1 PHE 56 HB3 0.01 -0.07 0.03 -0.04 3.06 3.00 3g6bB1 PHE 56 HD2 0.01 0.08 0.02 -0.04 7.28 7.34 3g6bB1 PHE 56 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 3g6bB1 PHE 56 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 3g6bB1 GLN 57 H 0.16 0.70 0.02 -0.55 8.47 8.81 3g6bB1 GLN 57 HA 0.09 -0.01 0.42 -0.75 4.36 4.10 3g6bB1 GLN 57 HB2 0.06 0.07 0.14 -0.04 2.15 2.39 3g6bB1 GLN 57 HB3 0.05 -0.05 0.04 -0.04 2.02 2.03 3g6bB1 GLN 57 HG2 0.10 0.43 0.10 -0.04 2.40 2.98 3g6bB1 GLN 57 HG3 0.05 -0.04 0.00 -0.04 2.39 2.36 3g6bB1 GLN 57 HE21 0.01 0.24 0.11 -0.04 6.97 7.29 3g6bB1 GLN 57 HE22 0.06 0.02 0.08 -0.04 7.69 7.81 3g6bB1 GLU 58 H 0.05 0.58 -0.16 -0.55 8.60 8.52 3g6bB1 GLU 58 HA 0.04 -0.00 0.39 -0.75 4.29 3.96 3g6bB1 GLU 58 HB2 0.01 0.12 0.18 -0.04 2.09 2.36 3g6bB1 GLU 58 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 3g6bB1 GLU 58 HG2 0.03 0.23 0.13 -0.04 2.34 2.69 3g6bB1 GLU 58 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 3g6bB1 LEU 59 H 0.03 0.50 -0.17 -0.55 8.37 8.19 3g6bB1 LEU 59 HA 0.05 0.00 0.46 -0.75 4.35 4.10 3g6bB1 LEU 59 HB2 -0.02 0.04 0.16 -0.04 1.64 1.79 3g6bB1 LEU 59 HB3 0.03 0.13 0.25 -0.04 1.64 2.01 3g6bB1 LEU 59 HG 0.04 -0.02 -0.12 -0.04 1.64 1.50 3g6bB1 LEU 59 HD13 0.06 -0.03 0.04 -0.04 0.93 0.96 3g6bB1 LEU 59 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.82 3g6bB1 VAL 60 H 0.09 0.67 0.06 -0.55 8.24 8.52 3g6bB1 VAL 60 HA 0.13 -0.02 0.42 -0.75 4.13 3.90 3g6bB1 VAL 60 HB 0.08 0.09 0.13 -0.04 2.12 2.38 3g6bB1 VAL 60 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.90 3g6bB1 VAL 60 HG23 0.09 0.05 0.10 -0.04 0.95 1.14 3g6bB1 GLY 61 H 0.07 0.62 -0.24 -0.55 8.43 8.33 3g6bB1 GLY 61 HA2 0.05 -0.02 0.44 -0.51 4.01 3.97 3g6bB1 GLY 61 HA3 0.05 0.10 0.33 -0.51 4.01 3.97 3g6bB1 ASP 62 H 0.07 0.49 -0.18 -0.55 8.40 8.23 3g6bB1 ASP 62 HA 0.02 0.02 0.67 -0.75 4.63 4.59 3g6bB1 ASP 62 HB2 0.06 0.17 0.24 -0.04 2.71 3.14 3g6bB1 ASP 62 HB3 0.04 -0.08 0.02 -0.04 2.70 2.64 3g6bB1 PHE 63 H 0.20 0.62 0.06 -0.55 8.34 8.66 3g6bB1 PHE 63 HA 0.01 0.00 0.49 -0.75 4.62 4.36 3g6bB1 PHE 63 HB2 0.02 0.06 0.11 -0.04 3.15 3.30 3g6bB1 PHE 63 HB3 0.02 0.07 0.14 -0.04 3.06 3.25 3g6bB1 PHE 63 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 3g6bB1 PHE 63 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3g6bB1 PHE 63 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 3g6bB1 GLN 64 H 0.13 0.61 -0.17 -0.55 8.47 8.50 3g6bB1 GLN 64 HA 0.05 -0.01 0.38 -0.75 4.36 4.02 3g6bB1 GLN 64 HB2 0.06 0.16 0.18 -0.04 2.15 2.50 3g6bB1 GLN 64 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.94 3g6bB1 GLN 64 HG2 0.07 -0.06 0.02 -0.04 2.40 2.38 3g6bB1 GLN 64 HG3 0.13 -0.01 0.05 -0.04 2.39 2.52 3g6bB1 GLN 64 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.90 3g6bB1 GLN 64 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 3g6bB1 ALA 65 H 0.00 0.42 -0.19 -0.55 8.40 8.09 3g6bB1 ALA 65 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 3g6bB1 ALA 65 HB3 -0.01 0.03 0.18 -0.04 1.41 1.57 3g6bB1 LYS 66 H -0.09 0.72 -0.03 -0.55 8.42 8.46 3g6bB1 LYS 66 HA -0.08 -0.00 0.36 -0.75 4.32 3.84 3g6bB1 LYS 66 HB2 -0.10 -0.05 0.10 -0.04 1.87 1.78 3g6bB1 LYS 66 HB3 -0.10 0.15 0.18 -0.04 1.79 1.97 3g6bB1 LYS 66 HG2 -0.23 -0.02 0.04 -0.04 1.46 1.21 3g6bB1 LYS 66 HG3 -0.46 0.10 0.17 -0.04 1.46 1.24 3g6bB1 LYS 66 HD2 -0.20 -0.06 -0.52 -0.04 1.69 0.87 3g6bB1 LYS 66 HD3 -0.13 -0.02 -0.06 -0.04 1.68 1.42 3g6bB1 LYS 66 HE2 -0.32 0.01 -0.00 -0.04 2.99 2.64 3g6bB1 LYS 66 HE3 -0.55 0.01 -0.01 -0.04 2.99 2.40 3g6bB1 SER 67 H -0.30 0.66 -0.05 -0.55 8.46 8.22 3g6bB1 SER 67 HA -0.18 -0.02 0.40 -0.75 4.49 3.94 3g6bB1 SER 67 HB2 -0.14 -0.10 0.06 -0.04 3.95 3.73 3g6bB1 SER 67 HB3 -0.53 0.01 0.15 -0.04 3.93 3.53 3g6bB1 ASP 68 H -0.08 0.58 -0.22 -0.55 8.40 8.14 3g6bB1 ASP 68 HA -0.03 0.01 0.62 -0.75 4.63 4.46 3g6bB1 ASP 68 HB2 -0.03 0.18 0.19 -0.04 2.71 3.02 3g6bB1 ASP 68 HB3 -0.02 -0.07 0.06 -0.04 2.70 2.64 3g6bB1 GLN 69 H -0.05 0.56 -0.03 -0.55 8.47 8.40 3g6bB1 GLN 69 HA -0.02 0.01 0.46 -0.75 4.36 4.05 3g6bB1 GLN 69 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.16 3g6bB1 GLN 69 HB3 -0.04 0.19 0.22 -0.04 2.02 2.35 3g6bB1 GLN 69 HG2 -0.03 -0.01 -0.39 -0.04 2.40 1.93 3g6bB1 GLN 69 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.29 3g6bB1 GLN 69 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.85 3g6bB1 GLN 69 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.62 3g6bB1 LEU 70 H -0.06 0.45 -0.20 -0.55 8.37 8.01 3g6bB1 LEU 70 HA -0.03 0.03 0.49 -0.75 4.35 4.09 3g6bB1 LEU 70 HB2 -0.08 0.18 0.15 -0.04 1.64 1.86 3g6bB1 LEU 70 HB3 -0.05 0.02 -0.01 -0.04 1.64 1.56 3g6bB1 LEU 70 HG -0.04 0.01 0.01 -0.04 1.64 1.58 3g6bB1 LEU 70 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 3g6bB1 LEU 70 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 3g6bB1 VAL 71 H -0.04 0.61 -0.03 -0.55 8.24 8.23 3g6bB1 VAL 71 HA -0.02 -0.02 0.46 -0.75 4.13 3.79 3g6bB1 VAL 71 HB -0.02 0.12 0.20 -0.04 2.12 2.38 3g6bB1 VAL 71 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.87 3g6bB1 VAL 71 HG23 -0.02 0.11 0.14 -0.04 0.95 1.13 3g6bB1 SER 72 H -0.02 0.47 -0.35 -0.55 8.46 8.01 3g6bB1 SER 72 HA -0.01 -0.02 0.35 -0.75 4.49 4.05 3g6bB1 SER 72 HB2 -0.02 0.22 0.17 -0.04 3.95 4.28 3g6bB1 SER 72 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 3g6bB1 VAL 73 H -0.02 0.41 -0.09 -0.55 8.24 7.99 3g6bB1 VAL 73 HA -0.01 0.02 0.37 -0.75 4.13 3.76 3g6bB1 VAL 73 HB -0.01 0.05 0.11 -0.04 2.12 2.23 3g6bB1 VAL 73 HG13 -0.01 -0.02 -0.00 -0.04 0.97 0.91 3g6bB1 VAL 73 HG23 -0.01 0.08 0.11 -0.04 0.95 1.09 3g6bB1 ILE 74 H -0.01 0.46 -0.21 -0.55 8.25 7.93 3g6bB1 ILE 74 HA -0.01 -0.01 0.34 -0.75 4.18 3.74 3g6bB1 ILE 74 HB -0.01 0.16 0.28 -0.04 1.89 2.27 3g6bB1 ILE 74 HG12 -0.02 0.37 0.11 -0.04 1.49 1.92 3g6bB1 ILE 74 HG13 -0.02 -0.07 0.04 -0.04 1.21 1.12 3g6bB1 ILE 74 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3g6bB1 ILE 74 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 3g6bB1 GLN 75 H -0.01 0.70 0.08 -0.55 8.47 8.69 3g6bB1 GLN 75 HA -0.01 -0.06 0.43 -0.75 4.36 3.97 3g6bB1 GLN 75 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 3g6bB1 GLN 75 HB3 -0.01 0.15 0.13 -0.04 2.02 2.25 3g6bB1 GLN 75 HG2 -0.00 -0.10 0.05 -0.04 2.40 2.31 3g6bB1 GLN 75 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.37 3g6bB1 GLN 75 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 3g6bB1 GLN 75 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.54 3g6bB1 ASP 76 H -0.01 0.52 -0.41 -0.55 8.40 7.95 3g6bB1 ASP 76 HA -0.00 0.05 0.55 -0.75 4.63 4.47 3g6bB1 ASP 76 HB2 -0.00 -0.08 0.15 -0.04 2.71 2.74 3g6bB1 ASP 76 HB3 -0.00 0.14 0.11 -0.04 2.70 2.90 3g6bB1 MET 77 H -0.00 0.24 -0.53 -0.55 8.47 7.63 3g6bB1 MET 77 HA 0.00 0.07 0.89 -0.75 4.52 4.73 3g6bB1 MET 77 HB2 -0.00 0.13 -0.03 -0.04 2.15 2.21 3g6bB1 MET 77 HB3 -0.00 0.08 0.04 -0.04 2.03 2.11 3g6bB1 MET 77 HG2 0.01 -0.06 0.04 -0.04 2.63 2.57 3g6bB1 MET 77 HG3 0.01 -0.06 0.14 -0.04 2.56 2.60 3g6bB1 MET 77 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 3g6bB1 GLU 78 H -0.00 0.30 0.07 -0.55 8.60 8.42 3g6bB1 GLU 78 HA -0.01 0.04 0.38 -0.75 4.29 3.95 3g6bB1 GLU 78 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 3g6bB1 GLU 78 HB3 -0.01 0.28 0.24 -0.04 1.99 2.46 3g6bB1 GLU 78 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 3g6bB1 GLU 78 HG3 -0.01 -0.03 0.13 -0.04 2.34 2.39 3g6bB1 LYS 79 H -0.00 0.04 -0.72 -0.55 8.42 7.18 3g6bB1 LYS 79 HA -0.00 0.19 0.82 -0.75 4.32 4.57 3g6bB1 LYS 79 HB2 -0.00 0.07 0.01 -0.04 1.87 1.91 3g6bB1 LYS 79 HB3 0.00 -0.01 0.11 -0.04 1.79 1.84 3g6bB1 LYS 79 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 3g6bB1 LYS 79 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 3g6bB1 LYS 79 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 3g6bB1 LYS 79 HD3 0.00 -0.05 -0.13 -0.04 1.68 1.46 3g6bB1 LYS 79 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3g6bB1 LYS 79 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 3g6bB1 ILE 80 H 0.00 0.17 0.06 -0.55 8.25 7.93 3g6bB1 ILE 80 HA 0.01 0.02 0.33 -0.75 4.18 3.78 3g6bB1 ILE 80 HB 0.01 0.11 0.14 -0.04 1.89 2.11 3g6bB1 ILE 80 HG12 0.00 -0.03 0.14 -0.04 1.49 1.56 3g6bB1 ILE 80 HG13 0.00 -0.04 0.23 -0.04 1.21 1.36 3g6bB1 ILE 80 HG23 0.01 -0.00 0.07 -0.04 0.93 0.97 3g6bB1 ILE 80 HD13 0.00 0.02 0.12 -0.04 0.88 0.99 3g6bB1 SER 81 H 0.00 0.40 -0.41 -0.55 8.46 7.90 3g6bB1 SER 81 HA 0.01 0.04 0.44 -0.75 4.49 4.23 3g6bB1 SER 81 HB2 -0.00 0.32 0.08 -0.04 3.95 4.31 3g6bB1 SER 81 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.83 3g6bB1 GLU 82 H 0.00 0.42 -0.22 -0.55 8.60 8.25 3g6bB1 GLU 82 HA 0.00 0.03 0.53 -0.75 4.29 4.10 3g6bB1 GLU 82 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 3g6bB1 GLU 82 HB3 -0.00 0.13 0.17 -0.04 1.99 2.25 3g6bB1 GLU 82 HG2 0.00 -0.02 0.11 -0.04 2.34 2.39 3g6bB1 GLU 82 HG3 0.00 0.10 0.16 -0.04 2.34 2.56 3g6bB1 ASN 83 H 0.01 0.39 -0.09 -0.55 8.53 8.29 3g6bB1 ASN 83 HA 0.01 0.04 0.37 -0.75 4.76 4.42 3g6bB1 ASN 83 HB2 0.01 0.13 0.09 -0.04 2.88 3.07 3g6bB1 ASN 83 HB3 0.01 -0.01 0.04 -0.04 2.79 2.78 3g6bB1 ASN 83 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 3g6bB1 ASN 83 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 3g6bB1 ILE 84 H 0.01 0.30 -0.45 -0.55 8.25 7.56 3g6bB1 ILE 84 HA 0.01 0.03 0.39 -0.75 4.18 3.85 3g6bB1 ILE 84 HB 0.02 0.18 0.20 -0.04 1.89 2.25 3g6bB1 ILE 84 HG12 0.02 0.35 0.18 -0.04 1.49 1.99 3g6bB1 ILE 84 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 3g6bB1 ILE 84 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.83 3g6bB1 ILE 84 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.82 3g6bB1 MET 85 H 0.01 0.51 0.01 -0.55 8.47 8.45 3g6bB1 MET 85 HA 0.01 -0.00 0.42 -0.75 4.52 4.20 3g6bB1 MET 85 HB2 0.00 0.10 0.21 -0.04 2.15 2.42 3g6bB1 MET 85 HB3 0.00 -0.03 0.08 -0.04 2.03 2.04 3g6bB1 MET 85 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 3g6bB1 MET 85 HG3 0.00 0.14 0.11 -0.04 2.56 2.77 3g6bB1 MET 85 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 3g6bB1 GLU 86 H 0.01 0.52 -0.34 -0.55 8.60 8.24 3g6bB1 GLU 86 HA 0.01 0.01 0.43 -0.75 4.29 3.98 3g6bB1 GLU 86 HB2 0.01 0.15 0.11 -0.04 2.09 2.32 3g6bB1 GLU 86 HB3 0.01 0.11 0.09 -0.04 1.99 2.15 3g6bB1 GLU 86 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3g6bB1 GLU 86 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 3g6bB1 GLU 87 H 0.01 0.43 -0.15 -0.55 8.60 8.34 3g6bB1 GLU 87 HA 0.01 -0.00 0.45 -0.75 4.29 4.00 3g6bB1 GLU 87 HB2 0.01 0.15 0.16 -0.04 2.09 2.37 3g6bB1 GLU 87 HB3 0.01 0.08 0.18 -0.04 1.99 2.22 3g6bB1 GLU 87 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 3g6bB1 GLU 87 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 3g6bB1 LEU 88 H 0.01 0.69 0.01 -0.55 8.37 8.54 3g6bB1 LEU 88 HA 0.01 0.01 0.46 -0.75 4.35 4.08 3g6bB1 LEU 88 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 3g6bB1 LEU 88 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 3g6bB1 LEU 88 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 3g6bB1 LEU 88 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3g6bB1 LEU 88 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 3g6bB1 LYS 89 H 0.01 0.48 -0.23 -0.55 8.42 8.13 3g6bB1 LYS 89 HA 0.01 -0.00 0.40 -0.75 4.32 3.97 3g6bB1 LYS 89 HB2 0.01 0.11 0.18 -0.04 1.87 2.13 3g6bB1 LYS 89 HB3 0.01 0.13 0.19 -0.04 1.79 2.07 3g6bB1 LYS 89 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 3g6bB1 LYS 89 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 3g6bB1 LYS 89 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 3g6bB1 LYS 89 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 3g6bB1 LYS 89 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3g6bB1 LYS 89 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 3g6bB1 LYS 90 H 0.01 0.51 -0.11 -0.55 8.42 8.28 3g6bB1 LYS 90 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 3g6bB1 LYS 90 HB2 0.01 0.14 0.19 -0.04 1.87 2.17 3g6bB1 LYS 90 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 3g6bB1 LYS 90 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 3g6bB1 LYS 90 HG3 0.01 0.15 0.09 -0.04 1.46 1.68 3g6bB1 LYS 90 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3g6bB1 LYS 90 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3g6bB1 LYS 90 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 3g6bB1 LYS 90 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3g6bB1 SER 91 H 0.01 0.50 -0.28 -0.55 8.46 8.16 3g6bB1 SER 91 HA 0.03 -0.02 0.47 -0.75 4.49 4.21 3g6bB1 SER 91 HB2 0.02 0.11 0.16 -0.04 3.95 4.20 3g6bB1 SER 91 HB3 0.01 0.15 0.20 -0.04 3.93 4.25 3g6bB1 GLY 92 H 0.01 0.56 -0.18 -0.55 8.43 8.27 3g6bB1 GLY 92 HA2 0.01 -0.02 0.43 -0.51 4.01 3.93 3g6bB1 GLY 92 HA3 0.01 0.10 0.33 -0.51 4.01 3.95 3g6bB1 THR 93 H 0.02 0.36 -0.18 -0.55 8.28 7.94 3g6bB1 THR 93 HA 0.02 0.02 0.45 -0.75 4.39 4.12 3g6bB1 THR 93 HB 0.02 0.16 0.15 -0.04 4.32 4.61 3g6bB1 THR 93 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.15 3g6bB1 ASN 94 H 0.04 0.41 -0.19 -0.55 8.53 8.24 3g6bB1 ASN 94 HA 0.04 -0.01 0.36 -0.75 4.76 4.40 3g6bB1 ASN 94 HB2 0.06 0.19 0.22 -0.04 2.88 3.31 3g6bB1 ASN 94 HB3 0.06 -0.05 0.06 -0.04 2.79 2.81 3g6bB1 ASN 94 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 3g6bB1 ASN 94 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 3g6bB1 VAL 95 H 0.08 0.54 -0.10 -0.55 8.24 8.22 3g6bB1 VAL 95 HA 0.39 -0.01 0.37 -0.75 4.13 4.13 3g6bB1 VAL 95 HB 0.06 0.17 0.26 -0.04 2.12 2.56 3g6bB1 VAL 95 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.92 3g6bB1 VAL 95 HG23 0.02 0.08 0.06 -0.04 0.95 1.08 3g6bB1 ASP 96 H 0.06 0.65 -0.03 -0.55 8.40 8.53 3g6bB1 ASP 96 HA 0.06 -0.06 0.28 -0.75 4.63 4.16 3g6bB1 ASP 96 HB2 0.03 0.12 0.20 -0.04 2.71 3.02 3g6bB1 ASP 96 HB3 0.03 0.07 0.13 -0.04 2.70 2.89 3g6bB1 GLN 97 H 0.04 0.67 -0.18 -0.55 8.47 8.45 3g6bB1 GLN 97 HA 0.01 -0.04 0.42 -0.75 4.36 4.01 3g6bB1 GLN 97 HB2 0.02 0.13 0.18 -0.04 2.15 2.44 3g6bB1 GLN 97 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 3g6bB1 GLN 97 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 3g6bB1 GLN 97 HG3 0.02 0.14 -0.00 -0.04 2.39 2.50 3g6bB1 GLN 97 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 3g6bB1 GLN 97 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 3g6bB1 ILE 98 H 0.03 0.75 0.03 -0.55 8.25 8.51 3g6bB1 ILE 98 HA -0.09 -0.02 0.56 -0.75 4.18 3.87 3g6bB1 ILE 98 HB -0.08 0.14 0.25 -0.04 1.89 2.15 3g6bB1 ILE 98 HG12 -0.14 -0.08 0.05 -0.04 1.49 1.28 3g6bB1 ILE 98 HG13 -0.02 0.28 0.12 -0.04 1.21 1.55 3g6bB1 ILE 98 HG23 -0.64 -0.03 -0.08 -0.04 0.93 0.14 3g6bB1 ILE 98 HD13 -0.07 -0.03 -0.05 -0.04 0.88 0.68 3g6bB1 VAL 99 H 0.08 0.67 0.04 -0.55 8.24 8.48 3g6bB1 VAL 99 HA 0.05 -0.02 0.36 -0.75 4.13 3.76 3g6bB1 VAL 99 HB 0.07 0.16 0.10 -0.04 2.12 2.40 3g6bB1 VAL 99 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 3g6bB1 VAL 99 HG23 0.19 0.04 -0.02 -0.04 0.95 1.12 3g6bB1 GLU 100 H 0.02 0.47 -0.29 -0.55 8.60 8.26 3g6bB1 GLU 100 HA 0.01 0.04 0.60 -0.75 4.29 4.19 3g6bB1 GLU 100 HB2 0.01 0.13 0.16 -0.04 2.09 2.34 3g6bB1 GLU 100 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 3g6bB1 GLU 100 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.25 3g6bB1 GLU 100 HG3 0.02 0.18 0.05 -0.04 2.34 2.55 3g6bB1 ARG 101 H -0.02 0.61 0.02 -0.55 8.46 8.52 3g6bB1 ARG 101 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 3g6bB1 ARG 101 HB2 -0.05 0.11 0.31 -0.04 1.90 2.22 3g6bB1 ARG 101 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.72 3g6bB1 ARG 101 HG2 -0.02 0.42 0.18 -0.04 1.67 2.21 3g6bB1 ARG 101 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 3g6bB1 ARG 101 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.18 3g6bB1 ARG 101 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 3g6bB1 VAL 102 H -0.04 0.70 -0.07 -0.55 8.24 8.28 3g6bB1 VAL 102 HA -0.03 -0.02 0.36 -0.75 4.13 3.69 3g6bB1 VAL 102 HB -0.02 0.12 0.08 -0.04 2.12 2.27 3g6bB1 VAL 102 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.89 3g6bB1 VAL 102 HG23 -0.10 0.08 0.02 -0.04 0.95 0.92 3g6bB1 LYS 103 H -0.00 0.39 -0.34 -0.55 8.42 7.91 3g6bB1 LYS 103 HA 0.00 -0.03 0.45 -0.75 4.32 3.98 3g6bB1 LYS 103 HB2 0.01 0.07 0.21 -0.04 1.87 2.12 3g6bB1 LYS 103 HB3 0.00 0.22 0.25 -0.04 1.79 2.23 3g6bB1 LYS 103 HG2 0.00 -0.07 -0.09 -0.04 1.46 1.27 3g6bB1 LYS 103 HG3 0.01 -0.04 0.08 -0.04 1.46 1.46 3g6bB1 LYS 103 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 3g6bB1 LYS 103 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 3g6bB1 LYS 103 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3g6bB1 LYS 103 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 3g6bB1 GLU 104 H -0.00 0.59 -0.07 -0.55 8.60 8.57 3g6bB1 GLU 104 HA -0.00 -0.02 0.45 -0.75 4.29 3.97 3g6bB1 GLU 104 HB2 -0.01 0.12 0.21 -0.04 2.09 2.38 3g6bB1 GLU 104 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 3g6bB1 GLU 104 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3g6bB1 GLU 104 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 3g6bB1 ALA 105 H -0.01 0.63 -0.02 -0.55 8.40 8.45 3g6bB1 ALA 105 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 3g6bB1 ALA 105 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3g6bB1 SER 106 H -0.00 0.51 -0.24 -0.55 8.46 8.19 3g6bB1 SER 106 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 3g6bB1 SER 106 HB2 0.00 0.17 0.23 -0.04 3.95 4.32 3g6bB1 SER 106 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 3g6bB1 SER 107 H 0.00 0.59 0.10 -0.55 8.46 8.60 3g6bB1 SER 107 HA 0.00 -0.01 0.45 -0.75 4.49 4.19 3g6bB1 SER 107 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 3g6bB1 SER 107 HB3 0.00 0.04 0.16 -0.04 3.93 4.10 3g6bB1 GLN 108 H 0.00 0.46 -0.50 -0.55 8.47 7.88 3g6bB1 GLN 108 HA -0.00 0.01 0.51 -0.75 4.36 4.13 3g6bB1 GLN 108 HB2 -0.00 0.25 0.21 -0.04 2.15 2.56 3g6bB1 GLN 108 HB3 -0.00 -0.09 0.05 -0.04 2.02 1.93 3g6bB1 GLN 108 HG2 -0.00 -0.09 0.04 -0.04 2.40 2.30 3g6bB1 GLN 108 HG3 -0.00 0.08 0.06 -0.04 2.39 2.49 3g6bB1 GLN 108 HE21 -0.00 -0.05 -0.09 -0.04 6.97 6.79 3g6bB1 GLN 108 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 3g6bB1 ILE 109 H 0.00 0.52 0.05 -0.55 8.25 8.27 3g6bB1 ILE 109 HA -0.00 -0.00 0.53 -0.75 4.18 3.96 3g6bB1 ILE 109 HB 0.00 0.17 0.23 -0.04 1.89 2.25 3g6bB1 ILE 109 HG12 -0.00 -0.06 0.09 -0.04 1.49 1.47 3g6bB1 ILE 109 HG13 -0.00 0.18 0.13 -0.04 1.21 1.48 3g6bB1 ILE 109 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 3g6bB1 ILE 109 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 3g6bB1 GLY 110 H 0.00 0.57 -0.13 -0.55 8.43 8.33 3g6bB1 GLY 110 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 3g6bB1 GLY 110 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 3g6bB1 GLU 111 H 0.00 0.32 -0.69 -0.55 8.60 7.68 3g6bB1 GLU 111 HA 0.00 0.04 0.52 -0.75 4.29 4.09 3g6bB1 GLU 111 HB2 -0.00 0.33 0.26 -0.04 2.09 2.64 3g6bB1 GLU 111 HB3 0.00 -0.09 0.02 -0.04 1.99 1.89 3g6bB1 GLU 111 HG2 0.00 -0.07 0.05 -0.04 2.34 2.27 3g6bB1 GLU 111 HG3 0.00 0.41 0.18 -0.04 2.34 2.90 3g6bB1 THR 112 H -0.00 0.42 0.09 -0.55 8.28 8.25 3g6bB1 THR 112 HA -0.00 0.02 0.47 -0.75 4.39 4.12 3g6bB1 THR 112 HB -0.00 -0.03 0.13 -0.04 4.32 4.37 3g6bB1 THR 112 HG23 -0.00 0.05 0.13 -0.04 1.22 1.36 3g6bB1 LEU 113 H 0.00 0.49 -0.36 -0.55 8.37 7.95 3g6bB1 LEU 113 HA 0.00 0.00 0.35 -0.75 4.35 3.94 3g6bB1 LEU 113 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 3g6bB1 LEU 113 HB3 0.00 0.05 0.03 -0.04 1.64 1.67 3g6bB1 LEU 113 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 3g6bB1 LEU 113 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3g6bB1 LEU 113 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 3g6bB1 GLU 114 H 0.00 0.46 -0.15 -0.55 8.60 8.36 3g6bB1 GLU 114 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 3g6bB1 GLU 114 HB2 0.00 0.08 0.21 -0.04 2.09 2.33 3g6bB1 GLU 114 HB3 0.00 0.16 0.20 -0.04 1.99 2.31 3g6bB1 GLU 114 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 3g6bB1 GLU 114 HG3 0.00 -0.02 0.06 -0.04 2.34 2.33 3g6bB1 ASN 115 H 0.00 0.58 -0.15 -0.55 8.53 8.42 3g6bB1 ASN 115 HA 0.00 -0.01 0.44 -0.75 4.76 4.44 3g6bB1 ASN 115 HB2 -0.00 0.07 0.24 -0.04 2.88 3.15 3g6bB1 ASN 115 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.74 3g6bB1 ASN 115 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3g6bB1 ASN 115 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.58 3g6bB1 ILE 116 H -0.00 0.77 -0.08 -0.55 8.25 8.38 3g6bB1 ILE 116 HA -0.00 -0.03 0.51 -0.75 4.18 3.91 3g6bB1 ILE 116 HB -0.00 0.14 0.21 -0.04 1.89 2.20 3g6bB1 ILE 116 HG12 -0.00 0.20 0.03 -0.04 1.49 1.68 3g6bB1 ILE 116 HG13 -0.00 -0.04 -0.06 -0.04 1.21 1.07 3g6bB1 ILE 116 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3g6bB1 ILE 116 HD13 -0.00 -0.02 0.04 -0.04 0.88 0.85 3g6bB1 ARG 117 H 0.00 0.71 -0.01 -0.55 8.46 8.61 3g6bB1 ARG 117 HA 0.00 -0.03 0.35 -0.75 4.34 3.91 3g6bB1 ARG 117 HB2 0.00 0.09 0.17 -0.04 1.90 2.13 3g6bB1 ARG 117 HB3 0.00 0.15 0.14 -0.04 1.80 2.05 3g6bB1 ARG 117 HG2 0.00 -0.07 0.12 -0.04 1.67 1.69 3g6bB1 ARG 117 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 3g6bB1 ARG 117 HD2 0.00 0.05 -0.09 -0.04 3.22 3.14 3g6bB1 ARG 117 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 3g6bB1 SER 118 H 0.00 0.39 -0.46 -0.55 8.46 7.84 3g6bB1 SER 118 HA 0.00 0.05 0.67 -0.75 4.49 4.46 3g6bB1 SER 118 HB2 0.00 0.15 0.17 -0.04 3.95 4.23 3g6bB1 SER 118 HB3 0.00 -0.07 0.03 -0.04 3.93 3.84 3g6bB1 ILE 119 H -0.00 0.57 0.10 -0.55 8.25 8.37 3g6bB1 ILE 119 HA -0.00 -0.01 0.45 -0.75 4.18 3.86 3g6bB1 ILE 119 HB -0.00 0.10 0.24 -0.04 1.89 2.19 3g6bB1 ILE 119 HG12 -0.00 -0.06 0.08 -0.04 1.49 1.47 3g6bB1 ILE 119 HG13 -0.00 0.16 0.14 -0.04 1.21 1.47 3g6bB1 ILE 119 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 3g6bB1 ILE 119 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.82 3g6bB1 GLU 120 H -0.00 0.65 -0.22 -0.55 8.60 8.49 3g6bB1 GLU 120 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 3g6bB1 GLU 120 HB2 -0.00 0.18 0.10 -0.04 2.09 2.33 3g6bB1 GLU 120 HB3 -0.00 -0.04 -0.04 -0.04 1.99 1.87 3g6bB1 GLU 120 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 3g6bB1 GLU 120 HG3 -0.00 0.17 -0.02 -0.04 2.34 2.46 3g6bB1 LYS 121 H 0.00 0.39 -0.15 -0.55 8.42 8.11 3g6bB1 LYS 121 HA 0.00 0.02 0.46 -0.75 4.32 4.05 3g6bB1 LYS 121 HB2 0.00 0.07 0.21 -0.04 1.87 2.11 3g6bB1 LYS 121 HB3 0.00 -0.06 0.07 -0.04 1.79 1.76 3g6bB1 LYS 121 HG2 0.00 -0.08 0.09 -0.04 1.46 1.43 3g6bB1 LYS 121 HG3 0.00 0.40 0.24 -0.04 1.46 2.06 3g6bB1 LYS 121 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 3g6bB1 LYS 121 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3g6bB1 LYS 121 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 3g6bB1 LYS 121 HE3 0.00 0.03 0.02 -0.04 2.99 2.99 3g6bB1 LEU 122 H 0.00 0.77 -0.03 -0.55 8.37 8.56 3g6bB1 LEU 122 HA 0.00 0.01 0.47 -0.75 4.35 4.07 3g6bB1 LEU 122 HB2 -0.00 0.13 0.19 -0.04 1.64 1.92 3g6bB1 LEU 122 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3g6bB1 LEU 122 HG 0.00 0.06 0.05 -0.04 1.64 1.71 3g6bB1 LEU 122 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 3g6bB1 LEU 122 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 3g6bB1 ILE 123 H -0.00 0.67 -0.12 -0.55 8.25 8.25 3g6bB1 ILE 123 HA -0.00 0.01 0.44 -0.75 4.18 3.88 3g6bB1 ILE 123 HB -0.00 0.13 0.14 -0.04 1.89 2.12 3g6bB1 ILE 123 HG12 -0.00 -0.12 0.15 -0.04 1.49 1.48 3g6bB1 ILE 123 HG13 -0.00 0.01 0.08 -0.04 1.21 1.26 3g6bB1 ILE 123 HG23 -0.00 0.05 0.01 -0.04 0.93 0.95 3g6bB1 ILE 123 HD13 -0.00 -0.03 0.07 -0.04 0.88 0.88 3g6bB1 GLN 124 H 0.00 0.51 -0.21 -0.55 8.47 8.23 3g6bB1 GLN 124 HA 0.00 -0.01 0.48 -0.75 4.36 4.07 3g6bB1 GLN 124 HB2 0.00 0.23 0.15 -0.04 2.15 2.48 3g6bB1 GLN 124 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 3g6bB1 GLN 124 HG2 0.00 -0.09 0.06 -0.04 2.40 2.33 3g6bB1 GLN 124 HG3 0.00 0.43 0.17 -0.04 2.39 2.95 3g6bB1 GLN 124 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 3g6bB1 GLN 124 HE22 0.00 0.07 -0.24 -0.04 7.69 7.49 3g6bB1 ASN 125 H 0.00 0.38 -0.38 -0.55 8.53 7.99 3g6bB1 ASN 125 HA 0.00 0.02 0.57 -0.75 4.76 4.60 3g6bB1 ASN 125 HB2 0.00 0.09 0.17 -0.04 2.88 3.10 3g6bB1 ASN 125 HB3 0.00 0.16 0.14 -0.04 2.79 3.05 3g6bB1 ASN 125 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 3g6bB1 ASN 125 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 3g6bB1 ILE 126 H 0.00 0.41 -0.10 -0.55 8.25 8.01 3g6bB1 ILE 126 HA 0.00 0.01 0.50 -0.75 4.18 3.94 3g6bB1 ILE 126 HB -0.00 0.20 0.25 -0.04 1.89 2.30 3g6bB1 ILE 126 HG12 -0.00 -0.04 0.06 -0.04 1.49 1.47 3g6bB1 ILE 126 HG13 -0.00 0.07 0.08 -0.04 1.21 1.32 3g6bB1 ILE 126 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 3g6bB1 ILE 126 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.85 3g6bB1 MET 127 H 0.00 0.51 -0.11 -0.55 8.47 8.32 3g6bB1 MET 127 HA -0.00 -0.01 0.38 -0.75 4.52 4.14 3g6bB1 MET 127 HB2 -0.00 0.07 0.18 -0.04 2.15 2.36 3g6bB1 MET 127 HB3 0.00 0.19 0.17 -0.04 2.03 2.36 3g6bB1 MET 127 HG2 0.00 -0.01 -0.05 -0.04 2.63 2.53 3g6bB1 MET 127 HG3 -0.00 -0.05 0.09 -0.04 2.56 2.56 3g6bB1 MET 127 HE3 0.00 0.01 0.04 -0.04 2.10 2.11 3g6bB1 ARG 128 H 0.00 0.50 -0.22 -0.55 8.46 8.18 3g6bB1 ARG 128 HA 0.00 0.01 0.50 -0.75 4.34 4.09 3g6bB1 ARG 128 HB2 0.00 0.13 0.23 -0.04 1.90 2.22 3g6bB1 ARG 128 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 3g6bB1 ARG 128 HG2 0.00 -0.06 0.06 -0.04 1.67 1.63 3g6bB1 ARG 128 HG3 0.00 0.12 0.09 -0.04 1.67 1.84 3g6bB1 ARG 128 HD2 0.00 -0.02 0.03 -0.04 3.22 3.18 3g6bB1 ARG 128 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 3g6bB1 ILE 129 H 0.00 0.58 -0.09 -0.55 8.25 8.19 3g6bB1 ILE 129 HA 0.00 -0.01 0.40 -0.75 4.18 3.83 3g6bB1 ILE 129 HB 0.00 0.13 0.20 -0.04 1.89 2.18 3g6bB1 ILE 129 HG12 0.00 0.53 0.21 -0.04 1.49 2.19 3g6bB1 ILE 129 HG13 0.00 -0.06 0.03 -0.04 1.21 1.15 3g6bB1 ILE 129 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 3g6bB1 ILE 129 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 3g6bB1 ALA 130 H 0.00 0.68 -0.13 -0.55 8.40 8.41 3g6bB1 ALA 130 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 3g6bB1 ALA 130 HB3 -0.00 0.07 0.15 -0.04 1.41 1.59 3g6bB1 ARG 131 H 0.00 0.47 -0.19 -0.55 8.46 8.19 3g6bB1 ARG 131 HA 0.00 0.01 0.55 -0.75 4.34 4.14 3g6bB1 ARG 131 HB2 0.00 0.08 0.15 -0.04 1.90 2.08 3g6bB1 ARG 131 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 3g6bB1 ARG 131 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 3g6bB1 ARG 131 HG3 0.00 -0.08 0.09 -0.04 1.67 1.64 3g6bB1 ARG 131 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 3g6bB1 ARG 131 HD3 0.00 -0.01 0.03 -0.04 3.22 3.19 3g6bB1 GLU 132 H 0.00 0.65 -0.01 -0.55 8.60 8.70 3g6bB1 GLU 132 HA 0.01 0.00 0.53 -0.75 4.29 4.07 3g6bB1 GLU 132 HB2 0.01 0.10 0.20 -0.04 2.09 2.36 3g6bB1 GLU 132 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 3g6bB1 GLU 132 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 3g6bB1 GLU 132 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3g6bB1 THR 133 H 0.01 0.58 -0.16 -0.55 8.28 8.16 3g6bB1 THR 133 HA 0.01 0.02 0.50 -0.75 4.39 4.16 3g6bB1 THR 133 HB 0.00 0.17 0.20 -0.04 4.32 4.65 3g6bB1 THR 133 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 3g6bB1 ASN 134 H 0.00 0.41 -0.16 -0.55 8.53 8.23 3g6bB1 ASN 134 HA 0.00 0.01 0.45 -0.75 4.76 4.46 3g6bB1 ASN 134 HB2 0.00 0.08 0.19 -0.04 2.88 3.11 3g6bB1 ASN 134 HB3 0.00 0.16 0.24 -0.04 2.79 3.16 3g6bB1 ASN 134 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 3g6bB1 ASN 134 HD22 0.00 -0.02 0.17 -0.04 7.74 7.85 3g6bB1 ILE 135 H 0.01 0.44 -0.12 -0.55 8.25 8.03 3g6bB1 ILE 135 HA 0.01 0.11 0.76 -0.75 4.18 4.31 3g6bB1 ILE 135 HB 0.01 -0.03 0.05 -0.04 1.89 1.88 3g6bB1 ILE 135 HG12 0.01 0.19 0.16 -0.04 1.49 1.81 3g6bB1 ILE 135 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 3g6bB1 ILE 135 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 3g6bB1 ILE 135 HD13 0.01 -0.01 0.01 -0.04 0.88 0.84 3g6bB1 LEU 136 H 0.02 0.37 -0.26 -0.55 8.37 7.95 3g6bB1 LEU 136 HA 0.03 0.03 0.43 -0.75 4.35 4.09 3g6bB1 LEU 136 HB2 0.03 0.17 0.23 -0.04 1.64 2.02 3g6bB1 LEU 136 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 3g6bB1 LEU 136 HG 0.03 -0.05 0.05 -0.04 1.64 1.62 3g6bB1 LEU 136 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 3g6bB1 LEU 136 HD23 0.02 0.04 0.02 -0.04 0.89 0.92 3g6bB1 ALA 137 H 0.03 0.52 -0.18 -0.55 8.40 8.22 3g6bB1 ALA 137 HA 0.07 0.01 0.42 -0.75 4.34 4.08 3g6bB1 ALA 137 HB3 0.01 0.07 0.12 -0.04 1.41 1.56 3g6bB1 LEU 138 H 0.02 0.57 -0.03 -0.55 8.37 8.38 3g6bB1 LEU 138 HA 0.02 -0.00 0.37 -0.75 4.35 3.98 3g6bB1 LEU 138 HB2 0.01 0.11 0.20 -0.04 1.64 1.93 3g6bB1 LEU 138 HB3 0.02 0.04 0.22 -0.04 1.64 1.87 3g6bB1 LEU 138 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 3g6bB1 LEU 138 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 3g6bB1 LEU 138 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3g6bB1 ASN 139 H 0.03 0.76 -0.12 -0.55 8.53 8.65 3g6bB1 ASN 139 HA 0.02 -0.01 0.50 -0.75 4.76 4.52 3g6bB1 ASN 139 HB2 0.02 0.16 0.15 -0.04 2.88 3.17 3g6bB1 ASN 139 HB3 0.02 -0.06 0.04 -0.04 2.79 2.75 3g6bB1 ASN 139 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 3g6bB1 ASN 139 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 3g6bB1 ALA 140 H 0.07 0.45 -0.35 -0.55 8.40 8.03 3g6bB1 ALA 140 HA 0.05 -0.01 0.46 -0.75 4.34 4.09 3g6bB1 ALA 140 HB3 0.28 0.04 0.14 -0.04 1.41 1.83 3g6bB1 THR 141 H 0.08 0.71 -0.03 -0.55 8.28 8.50 3g6bB1 THR 141 HA 0.11 -0.03 0.40 -0.75 4.39 4.11 3g6bB1 THR 141 HB 0.04 0.20 0.21 -0.04 4.32 4.73 3g6bB1 THR 141 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 3g6bB1 ILE 142 H 0.04 0.58 -0.04 -0.55 8.25 8.27 3g6bB1 ILE 142 HA 0.02 -0.01 0.32 -0.75 4.18 3.76 3g6bB1 ILE 142 HB 0.02 0.12 0.18 -0.04 1.89 2.17 3g6bB1 ILE 142 HG12 0.02 0.27 0.12 -0.04 1.49 1.86 3g6bB1 ILE 142 HG13 0.01 -0.05 0.02 -0.04 1.21 1.15 3g6bB1 ILE 142 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 3g6bB1 ILE 142 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 3g6bB1 GLU 143 H 0.02 0.52 -0.25 -0.55 8.60 8.34 3g6bB1 GLU 143 HA -0.00 -0.00 0.41 -0.75 4.29 3.95 3g6bB1 GLU 143 HB2 -0.02 0.15 0.18 -0.04 2.09 2.36 3g6bB1 GLU 143 HB3 -0.04 -0.08 -0.00 -0.04 1.99 1.83 3g6bB1 GLU 143 HG2 -0.00 0.10 0.08 -0.04 2.34 2.47 3g6bB1 GLU 143 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.26 3g6bB1 ALA 144 H 0.04 0.56 -0.15 -0.55 8.40 8.30 3g6bB1 ALA 144 HA 0.01 -0.10 0.44 -0.75 4.34 3.94 3g6bB1 ALA 144 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 3g6bB1 ALA 145 H 0.03 0.60 -0.06 -0.55 8.40 8.43 3g6bB1 ALA 145 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 3g6bB1 ALA 145 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 3g6bB1 ARG 146 H 0.01 0.21 -0.57 -0.55 8.46 7.55 3g6bB1 ARG 146 HA 0.00 -0.06 0.42 -0.75 4.34 3.95 3g6bB1 ARG 146 HB2 -0.00 -0.03 0.16 -0.04 1.90 1.98 3g6bB1 ARG 146 HB3 -0.01 0.23 0.21 -0.04 1.80 2.19 3g6bB1 ARG 146 HG2 -0.01 -0.07 0.00 -0.04 1.67 1.55 3g6bB1 ARG 146 HG3 -0.01 -0.04 -0.10 -0.04 1.67 1.48 3g6bB1 ARG 146 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.13 3g6bB1 ARG 146 HD3 -0.00 0.02 0.06 -0.04 3.22 3.26 3g6bB1 ALA 147 H -0.00 0.34 -0.02 -0.55 8.40 8.17 3g6bB1 ALA 147 HA -0.01 -0.02 0.58 -0.75 4.34 4.14 3g6bB1 ALA 147 HB3 -0.01 -0.04 0.12 -0.04 1.41 1.44 3g6bB1 GLY 148 H -0.00 -0.01 0.13 -0.55 8.43 8.00 3g6bB1 GLY 148 HA2 0.01 0.26 0.40 -0.51 4.01 4.17 3g6bB1 GLY 148 HA3 0.00 -0.11 0.46 -0.51 4.01 3.86 3g6bB1 GLU 149 H 0.01 0.13 0.17 -0.55 8.60 8.36 3g6bB1 GLU 149 HA 0.01 0.15 0.48 -0.75 4.29 4.19 3g6bB1 GLU 149 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 3g6bB1 GLU 149 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 3g6bB1 GLU 149 HG2 0.01 -0.09 0.19 -0.04 2.34 2.41 3g6bB1 GLU 149 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 3g6bB1 ALA 150 H 0.01 0.08 -0.04 -0.55 8.40 7.90 3g6bB1 ALA 150 HA 0.02 0.07 0.36 -0.75 4.34 4.04 3g6bB1 ALA 150 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3g6bB1 GLY 151 H 0.02 0.15 -0.59 -0.55 8.43 7.46 3g6bB1 GLY 151 HA2 0.06 -0.04 0.29 -0.51 4.01 3.81 3g6bB1 GLY 151 HA3 0.04 0.44 0.17 -0.51 4.01 4.14 3g6bB1 LYS 152 H 0.04 0.41 -0.33 -0.55 8.42 7.98 3g6bB1 LYS 152 HA 0.04 0.01 0.28 -0.75 4.32 3.89 3g6bB1 LYS 152 HB2 0.02 0.20 0.16 -0.04 1.87 2.21 3g6bB1 LYS 152 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.69 3g6bB1 LYS 152 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 3g6bB1 LYS 152 HG3 0.02 0.11 0.11 -0.04 1.46 1.66 3g6bB1 LYS 152 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3g6bB1 LYS 152 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 3g6bB1 LYS 152 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3g6bB1 LYS 152 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 3g6bB1 GLY 153 H 0.05 0.34 -0.16 -0.55 8.43 8.11 3g6bB1 GLY 153 HA2 0.02 0.03 0.42 -0.51 4.01 3.96 3g6bB1 GLY 153 HA3 0.05 0.06 0.36 -0.51 4.01 3.97 3g6bB1 PHE 154 H 0.20 0.28 -0.06 -0.55 8.34 8.21 3g6bB1 PHE 154 HA -0.00 -0.02 0.32 -0.75 4.62 4.17 3g6bB1 PHE 154 HB2 -0.00 -0.01 0.13 -0.04 3.15 3.22 3g6bB1 PHE 154 HB3 -0.00 0.12 0.08 -0.04 3.06 3.21 3g6bB1 PHE 154 HD2 -0.00 0.02 -0.11 -0.04 7.28 7.14 3g6bB1 PHE 154 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 3g6bB1 PHE 154 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 3g6bB1 MET 155 H 0.13 0.84 -0.10 -0.55 8.47 8.79 3g6bB1 MET 155 HA 0.08 -0.04 0.39 -0.75 4.52 4.19 3g6bB1 MET 155 HB2 0.07 0.01 -0.10 -0.04 2.15 2.09 3g6bB1 MET 155 HB3 0.04 0.07 0.08 -0.04 2.03 2.18 3g6bB1 MET 155 HG2 0.02 -0.00 -0.19 -0.04 2.63 2.42 3g6bB1 MET 155 HG3 0.03 -0.08 0.03 -0.04 2.56 2.51 3g6bB1 MET 155 HE3 0.03 -0.00 -0.22 -0.04 2.10 1.88 3g6bB1 ILE 156 H 0.00 0.78 -0.07 -0.55 8.25 8.41 3g6bB1 ILE 156 HA -0.02 -0.01 0.43 -0.75 4.18 3.84 3g6bB1 ILE 156 HB -0.03 0.18 0.26 -0.04 1.89 2.26 3g6bB1 ILE 156 HG12 0.00 0.27 0.11 -0.04 1.49 1.83 3g6bB1 ILE 156 HG13 -0.00 -0.07 0.02 -0.04 1.21 1.12 3g6bB1 ILE 156 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.76 3g6bB1 ILE 156 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.82 3g6bB1 VAL 157 H -0.12 0.52 -0.04 -0.55 8.24 8.05 3g6bB1 VAL 157 HA -0.11 -0.01 0.36 -0.75 4.13 3.61 3g6bB1 VAL 157 HB -0.46 0.12 0.15 -0.04 2.12 1.89 3g6bB1 VAL 157 HG13 -0.26 -0.02 -0.12 -0.04 0.97 0.53 3g6bB1 VAL 157 HG23 -0.13 0.05 0.04 -0.04 0.95 0.87 3g6bB1 ALA 158 H -0.22 0.91 0.01 -0.55 8.40 8.55 3g6bB1 ALA 158 HA -0.14 -0.02 0.52 -0.75 4.34 3.95 3g6bB1 ALA 158 HB3 -0.01 0.04 0.10 -0.04 1.41 1.49 3g6bB1 ASN 159 H -0.05 0.59 -0.22 -0.55 8.53 8.31 3g6bB1 ASN 159 HA -0.01 -0.03 0.38 -0.75 4.76 4.34 3g6bB1 ASN 159 HB2 -0.01 0.09 0.18 -0.04 2.88 3.10 3g6bB1 ASN 159 HB3 -0.02 0.27 0.23 -0.04 2.79 3.22 3g6bB1 ASN 159 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 3g6bB1 ASN 159 HD22 -0.02 0.06 -0.09 -0.04 7.74 7.66 3g6bB1 GLU 160 H -0.05 0.40 -0.22 -0.55 8.60 8.18 3g6bB1 GLU 160 HA -0.03 0.03 0.60 -0.75 4.29 4.14 3g6bB1 GLU 160 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 3g6bB1 GLU 160 HB3 -0.05 0.11 0.11 -0.04 1.99 2.12 3g6bB1 GLU 160 HG2 -0.03 0.00 -0.01 -0.04 2.34 2.26 3g6bB1 GLU 160 HG3 -0.03 -0.03 -0.11 -0.04 2.34 2.13 3g6bB1 VAL 161 H -0.06 0.51 -0.10 -0.55 8.24 8.04 3g6bB1 VAL 161 HA -0.03 0.01 0.45 -0.75 4.13 3.81 3g6bB1 VAL 161 HB -0.05 0.12 0.22 -0.04 2.12 2.37 3g6bB1 VAL 161 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 3g6bB1 VAL 161 HG23 -0.07 0.04 0.06 -0.04 0.95 0.93 3g6bB1 GLN 162 H -0.02 0.43 -0.33 -0.55 8.47 8.01 3g6bB1 GLN 162 HA -0.01 0.03 0.46 -0.75 4.36 4.09 3g6bB1 GLN 162 HB2 -0.01 0.22 0.23 -0.04 2.15 2.56 3g6bB1 GLN 162 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 3g6bB1 GLN 162 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 3g6bB1 GLN 162 HG3 -0.01 0.27 0.00 -0.04 2.39 2.62 3g6bB1 GLN 162 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3g6bB1 GLN 162 HE22 0.01 0.03 -0.17 -0.04 7.69 7.51 3g6bB1 ASN 163 H -0.01 0.48 0.06 -0.55 8.53 8.51 3g6bB1 ASN 163 HA -0.01 -0.01 0.38 -0.75 4.76 4.36 3g6bB1 ASN 163 HB2 -0.01 0.10 0.16 -0.04 2.88 3.08 3g6bB1 ASN 163 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 3g6bB1 ASN 163 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 3g6bB1 ASN 163 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70 3g6bB1 LEU 164 H -0.01 0.52 -0.41 -0.55 8.37 7.92 3g6bB1 LEU 164 HA -0.01 0.01 0.53 -0.75 4.35 4.12 3g6bB1 LEU 164 HB2 -0.02 0.19 0.17 -0.04 1.64 1.95 3g6bB1 LEU 164 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 3g6bB1 LEU 164 HG -0.01 -0.05 0.05 -0.04 1.64 1.59 3g6bB1 LEU 164 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.90 3g6bB1 LEU 164 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 3g6bB1 SER 165 H -0.01 0.56 -0.09 -0.55 8.46 8.37 3g6bB1 SER 165 HA -0.00 -0.01 0.54 -0.75 4.49 4.26 3g6bB1 SER 165 HB2 -0.00 0.06 0.29 -0.04 3.95 4.25 3g6bB1 SER 165 HB3 -0.00 0.08 0.18 -0.04 3.93 4.15 3g6bB1 ASN 166 H -0.00 0.57 0.04 -0.55 8.53 8.59 3g6bB1 ASN 166 HA -0.00 0.01 0.39 -0.75 4.76 4.41 3g6bB1 ASN 166 HB2 -0.00 0.00 0.07 -0.04 2.88 2.91 3g6bB1 ASN 166 HB3 -0.00 0.09 0.07 -0.04 2.79 2.90 3g6bB1 ASN 166 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 3g6bB1 ASN 166 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 3g6bB1 GLU 167 H -0.01 0.36 -0.50 -0.55 8.60 7.91 3g6bB1 GLU 167 HA -0.00 0.03 0.56 -0.75 4.29 4.12 3g6bB1 GLU 167 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 3g6bB1 GLU 167 HB3 -0.01 0.13 0.20 -0.04 1.99 2.28 3g6bB1 GLU 167 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3g6bB1 GLU 167 HG3 -0.00 -0.03 -0.16 -0.04 2.34 2.11 3g6bB1 THR 168 H -0.00 0.53 -0.07 -0.55 8.28 8.19 3g6bB1 THR 168 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 3g6bB1 THR 168 HB -0.00 0.18 0.30 -0.04 4.32 4.75 3g6bB1 THR 168 HG23 -0.00 -0.03 -0.08 -0.04 1.22 1.07 3g6bB1 ASN 169 H -0.00 0.62 -0.08 -0.55 8.53 8.52 3g6bB1 ASN 169 HA -0.00 -0.02 0.36 -0.75 4.76 4.34 3g6bB1 ASN 169 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 3g6bB1 ASN 169 HB3 -0.00 0.17 0.10 -0.04 2.79 3.02 3g6bB1 ASN 169 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.89 3g6bB1 ASN 169 HD22 -0.00 0.09 -0.13 -0.04 7.74 7.65 3g6bB1 GLU 170 H -0.00 0.38 -0.45 -0.55 8.60 7.98 3g6bB1 GLU 170 HA -0.00 -0.01 0.46 -0.75 4.29 3.98 3g6bB1 GLU 170 HB2 -0.00 0.07 0.18 -0.04 2.09 2.30 3g6bB1 GLU 170 HB3 -0.00 0.32 0.25 -0.04 1.99 2.52 3g6bB1 GLU 170 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 3g6bB1 GLU 170 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 3g6bB1 VAL 171 H -0.00 0.50 -0.03 -0.55 8.24 8.16 3g6bB1 VAL 171 HA -0.00 -0.00 0.34 -0.75 4.13 3.72 3g6bB1 VAL 171 HB -0.00 0.10 0.08 -0.04 2.12 2.25 3g6bB1 VAL 171 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.94 3g6bB1 VAL 171 HG23 -0.00 0.07 0.08 -0.04 0.95 1.06 3g6bB1 THR 172 H -0.00 0.46 -0.35 -0.55 8.28 7.84 3g6bB1 THR 172 HA -0.00 0.00 0.46 -0.75 4.39 4.10 3g6bB1 THR 172 HB -0.00 0.28 0.25 -0.04 4.32 4.81 3g6bB1 THR 172 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 3g6bB1 LYS 173 H -0.00 0.61 0.06 -0.55 8.42 8.53 3g6bB1 LYS 173 HA -0.00 -0.04 0.34 -0.75 4.32 3.86 3g6bB1 LYS 173 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.91 3g6bB1 LYS 173 HB3 -0.00 0.07 0.17 -0.04 1.79 1.99 3g6bB1 LYS 173 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 3g6bB1 LYS 173 HG3 -0.00 0.32 0.13 -0.04 1.46 1.86 3g6bB1 LYS 173 HD2 -0.00 -0.07 -0.21 -0.04 1.69 1.37 3g6bB1 LYS 173 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 3g6bB1 LYS 173 HE2 -0.00 0.03 -0.15 -0.04 2.99 2.84 3g6bB1 LYS 173 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 3g6bB1 GLN 174 H -0.00 0.35 -0.56 -0.55 8.47 7.71 3g6bB1 GLN 174 HA -0.00 0.05 0.58 -0.75 4.36 4.24 3g6bB1 GLN 174 HB2 -0.00 0.16 0.12 -0.04 2.15 2.39 3g6bB1 GLN 174 HB3 -0.00 -0.06 0.00 -0.04 2.02 1.91 3g6bB1 GLN 174 HG2 -0.00 -0.05 0.00 -0.04 2.40 2.31 3g6bB1 GLN 174 HG3 -0.00 0.25 -0.01 -0.04 2.39 2.59 3g6bB1 GLN 174 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 3g6bB1 GLN 174 HE22 -0.00 0.02 -0.20 -0.04 7.69 7.47 3g6bB1 ILE 175 H -0.00 0.58 0.04 -0.55 8.25 8.31 3g6bB1 ILE 175 HA -0.00 0.01 0.61 -0.75 4.18 4.05 3g6bB1 ILE 175 HB -0.00 0.17 0.30 -0.04 1.89 2.31 3g6bB1 ILE 175 HG12 -0.00 -0.07 0.08 -0.04 1.49 1.46 3g6bB1 ILE 175 HG13 -0.00 0.21 0.15 -0.04 1.21 1.52 3g6bB1 ILE 175 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.78 3g6bB1 ILE 175 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.82 3g6bB1 VAL 176 H -0.00 0.63 -0.03 -0.55 8.24 8.30 3g6bB1 VAL 176 HA -0.00 0.00 0.32 -0.75 4.13 3.70 3g6bB1 VAL 176 HB -0.00 0.12 0.11 -0.04 2.12 2.30 3g6bB1 VAL 176 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 3g6bB1 VAL 176 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 3g6bB1 GLU 177 H -0.00 0.34 -0.45 -0.55 8.60 7.94 3g6bB1 GLU 177 HA -0.00 -0.00 0.34 -0.75 4.29 3.88 3g6bB1 GLU 177 HB2 -0.00 0.16 0.23 -0.04 2.09 2.43 3g6bB1 GLU 177 HB3 -0.00 0.16 0.18 -0.04 1.99 2.29 3g6bB1 GLU 177 HG2 -0.00 -0.07 -0.03 -0.04 2.34 2.20 3g6bB1 GLU 177 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 3g6bB1 LYS 178 H -0.00 0.48 -0.09 -0.55 8.42 8.25 3g6bB1 LYS 178 HA -0.00 -0.01 0.45 -0.75 4.32 4.01 3g6bB1 LYS 178 HB2 -0.00 0.11 0.12 -0.04 1.87 2.07 3g6bB1 LYS 178 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 3g6bB1 LYS 178 HG2 -0.00 0.28 0.20 -0.04 1.46 1.90 3g6bB1 LYS 178 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 3g6bB1 LYS 178 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 3g6bB1 LYS 178 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.60 3g6bB1 LYS 178 HE2 -0.00 0.06 0.04 -0.04 2.99 3.04 3g6bB1 LYS 178 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 3g6bB1 ALA 179 H -0.00 0.53 -0.35 -0.55 8.40 8.03 3g6bB1 ALA 179 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 3g6bB1 ALA 179 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 3g6bB1 ARG 180 H -0.00 0.60 -0.07 -0.55 8.46 8.44 3g6bB1 ARG 180 HA -0.00 0.01 0.50 -0.75 4.34 4.10 3g6bB1 ARG 180 HB2 -0.00 0.14 0.13 -0.04 1.90 2.13 3g6bB1 ARG 180 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.79 3g6bB1 ARG 180 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.57 3g6bB1 ARG 180 HG3 -0.00 0.27 0.05 -0.04 1.67 1.94 3g6bB1 ARG 180 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 3g6bB1 ARG 180 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 3g6bB1 GLU 181 H -0.00 0.40 -0.21 -0.55 8.60 8.24 3g6bB1 GLU 181 HA -0.00 0.05 0.59 -0.75 4.29 4.17 3g6bB1 GLU 181 HB2 -0.00 0.12 0.17 -0.04 2.09 2.34 3g6bB1 GLU 181 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 3g6bB1 GLU 181 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 3g6bB1 GLU 181 HG3 -0.00 0.22 0.04 -0.04 2.34 2.55 3g6bB1 ILE 182 H -0.00 0.55 -0.10 -0.55 8.25 8.15 3g6bB1 ILE 182 HA -0.00 0.00 0.45 -0.75 4.18 3.88 3g6bB1 ILE 182 HB -0.00 0.17 0.20 -0.04 1.89 2.21 3g6bB1 ILE 182 HG12 -0.00 -0.07 0.06 -0.04 1.49 1.44 3g6bB1 ILE 182 HG13 -0.00 0.16 0.15 -0.04 1.21 1.48 3g6bB1 ILE 182 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3g6bB1 ILE 182 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 3g6bB1 LEU 183 H -0.00 0.36 -0.32 -0.55 8.37 7.86 3g6bB1 LEU 183 HA -0.00 0.01 0.43 -0.75 4.35 4.04 3g6bB1 LEU 183 HB2 -0.00 0.08 0.23 -0.04 1.64 1.91 3g6bB1 LEU 183 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 3g6bB1 LEU 183 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 3g6bB1 LEU 183 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 3g6bB1 LEU 183 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 3g6bB1 GLU 184 H -0.00 0.45 -0.20 -0.55 8.60 8.31 3g6bB1 GLU 184 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 3g6bB1 GLU 184 HB2 -0.00 0.17 0.24 -0.04 2.09 2.45 3g6bB1 GLU 184 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 3g6bB1 GLU 184 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.25 3g6bB1 GLU 184 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 3g6bB1 SER 185 H -0.00 0.74 -0.09 -0.55 8.46 8.56 3g6bB1 SER 185 HA -0.01 -0.00 0.42 -0.75 4.49 4.14 3g6bB1 SER 185 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 3g6bB1 SER 185 HB3 -0.00 0.07 0.22 -0.04 3.93 4.18 3g6bB1 SER 186 H -0.00 0.63 -0.13 -0.55 8.46 8.41 3g6bB1 SER 186 HA -0.00 -0.03 0.35 -0.75 4.49 4.06 3g6bB1 SER 186 HB2 -0.00 0.15 0.19 -0.04 3.95 4.24 3g6bB1 SER 186 HB3 0.00 -0.07 0.01 -0.04 3.93 3.83 3g6bB1 GLN 187 H -0.00 0.57 -0.11 -0.55 8.47 8.39 3g6bB1 GLN 187 HA 0.00 -0.03 0.46 -0.75 4.36 4.05 3g6bB1 GLN 187 HB2 -0.00 0.15 0.18 -0.04 2.15 2.43 3g6bB1 GLN 187 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 3g6bB1 GLN 187 HG2 -0.00 0.27 0.10 -0.04 2.40 2.73 3g6bB1 GLN 187 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 3g6bB1 GLN 187 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 3g6bB1 GLN 187 HE22 0.00 -0.00 0.04 -0.04 7.69 7.69 3g6bB1 ARG 188 H -0.01 0.59 -0.10 -0.55 8.46 8.39 3g6bB1 ARG 188 HA -0.01 -0.03 0.41 -0.75 4.34 3.95 3g6bB1 ARG 188 HB2 -0.01 0.20 0.20 -0.04 1.90 2.25 3g6bB1 ARG 188 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.68 3g6bB1 ARG 188 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 3g6bB1 ARG 188 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 3g6bB1 ARG 188 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3g6bB1 ARG 188 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 3g6bB1 SER 189 H -0.00 0.47 -0.25 -0.55 8.46 8.13 3g6bB1 SER 189 HA -0.00 0.01 0.51 -0.75 4.49 4.24 3g6bB1 SER 189 HB2 -0.00 0.19 0.27 -0.04 3.95 4.37 3g6bB1 SER 189 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 3g6bB1 LEU 190 H 0.00 0.65 0.09 -0.55 8.37 8.58 3g6bB1 LEU 190 HA 0.01 -0.01 0.39 -0.75 4.35 3.99 3g6bB1 LEU 190 HB2 0.01 0.13 0.19 -0.04 1.64 1.93 3g6bB1 LEU 190 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 3g6bB1 LEU 190 HG 0.01 0.12 0.08 -0.04 1.64 1.80 3g6bB1 LEU 190 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3g6bB1 LEU 190 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3g6bB1 GLU 191 H 0.01 0.64 -0.08 -0.55 8.60 8.62 3g6bB1 GLU 191 HA 0.04 -0.00 0.48 -0.75 4.29 4.05 3g6bB1 GLU 191 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 3g6bB1 GLU 191 HB3 0.02 -0.05 0.02 -0.04 1.99 1.95 3g6bB1 GLU 191 HG2 0.01 0.08 0.08 -0.04 2.34 2.47 3g6bB1 GLU 191 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 3g6bB1 ASN 192 H 0.01 0.53 -0.25 -0.55 8.53 8.28 3g6bB1 ASN 192 HA 0.02 -0.00 0.53 -0.75 4.76 4.56 3g6bB1 ASN 192 HB2 -0.01 0.34 0.28 -0.04 2.88 3.45 3g6bB1 ASN 192 HB3 0.01 0.04 0.15 -0.04 2.79 2.95 3g6bB1 ASN 192 HD21 -0.17 -0.03 0.03 -0.04 7.03 6.83 3g6bB1 ASN 192 HD22 -0.13 0.00 0.05 -0.04 7.74 7.63 3g6bB1 LEU 193 H 0.04 0.60 -0.08 -0.55 8.37 8.38 3g6bB1 LEU 193 HA 0.05 0.01 0.46 -0.75 4.35 4.11 3g6bB1 LEU 193 HB2 0.02 0.16 0.18 -0.04 1.64 1.97 3g6bB1 LEU 193 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 3g6bB1 LEU 193 HG 0.01 0.27 0.02 -0.04 1.64 1.90 3g6bB1 LEU 193 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3g6bB1 LEU 193 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 3g6bB1 GLU 194 H 0.06 0.49 -0.15 -0.55 8.60 8.46 3g6bB1 GLU 194 HA 0.04 0.02 0.60 -0.75 4.29 4.20 3g6bB1 GLU 194 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 3g6bB1 GLU 194 HB3 0.07 0.11 0.12 -0.04 1.99 2.25 3g6bB1 GLU 194 HG2 0.04 -0.08 0.08 -0.04 2.34 2.33 3g6bB1 GLU 194 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 3g6bB1 PHE 195 H 0.21 0.46 -0.25 -0.55 8.34 8.21 3g6bB1 PHE 195 HA 0.01 -0.01 0.49 -0.75 4.62 4.37 3g6bB1 PHE 195 HB2 0.01 0.02 0.16 -0.04 3.15 3.29 3g6bB1 PHE 195 HB3 0.00 0.23 0.22 -0.04 3.06 3.48 3g6bB1 PHE 195 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 3g6bB1 PHE 195 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 3g6bB1 PHE 195 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 3g6bB1 MET 196 H 0.13 0.25 -0.46 -0.55 8.47 7.83 3g6bB1 MET 196 HA -0.02 0.06 0.59 -0.75 4.52 4.40 3g6bB1 MET 196 HB2 0.04 0.16 0.23 -0.04 2.15 2.54 3g6bB1 MET 196 HB3 -0.02 -0.06 0.01 -0.04 2.03 1.92 3g6bB1 MET 196 HG2 0.08 -0.05 0.03 -0.04 2.63 2.65 3g6bB1 MET 196 HG3 0.17 0.15 0.01 -0.04 2.56 2.85 3g6bB1 MET 196 HE3 0.04 -0.00 -0.11 -0.04 2.10 1.98 3g6bB1 ALA 197 H 0.02 0.42 -0.06 -0.55 8.40 8.24 3g6bB1 ALA 197 HA 0.08 0.02 0.39 -0.75 4.34 4.07 3g6bB1 ALA 197 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 3g6bB1 ASN 198 H -0.03 0.56 -0.09 -0.55 8.53 8.43 3g6bB1 ASN 198 HA -0.02 0.01 0.37 -0.75 4.76 4.36 3g6bB1 ASN 198 HB2 -0.13 0.07 0.15 -0.04 2.88 2.93 3g6bB1 ASN 198 HB3 -0.08 -0.03 0.02 -0.04 2.79 2.66 3g6bB1 ASN 198 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 3g6bB1 ASN 198 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 3g6bB1 LEU 199 H -0.19 0.38 -0.27 -0.55 8.37 7.75 3g6bB1 LEU 199 HA -0.11 0.01 0.44 -0.75 4.35 3.93 3g6bB1 LEU 199 HB2 -0.31 0.26 0.20 -0.04 1.64 1.75 3g6bB1 LEU 199 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.48 3g6bB1 LEU 199 HG -0.15 -0.06 0.09 -0.04 1.64 1.47 3g6bB1 LEU 199 HD13 -0.44 0.02 0.02 -0.04 0.93 0.49 3g6bB1 LEU 199 HD23 -0.34 0.01 0.04 -0.04 0.89 0.56 3g6bB1 PHE 200 H 0.11 0.47 -0.31 -0.55 8.34 8.06 3g6bB1 PHE 200 HA -0.04 0.01 0.56 -0.75 4.62 4.39 3g6bB1 PHE 200 HB2 -0.04 0.19 0.12 -0.04 3.15 3.39 3g6bB1 PHE 200 HB3 -0.03 0.06 0.06 -0.04 3.06 3.11 3g6bB1 PHE 200 HD2 -0.02 0.02 0.00 -0.04 7.28 7.25 3g6bB1 PHE 200 HE2 -0.01 0.01 0.04 -0.04 7.38 7.39 3g6bB1 PHE 200 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 3g6bB1 GLU 201 H -0.01 0.49 -0.32 -0.55 8.60 8.21 3g6bB1 GLU 201 HA -0.08 0.01 0.45 -0.75 4.29 3.93 3g6bB1 GLU 201 HB2 -0.04 0.42 0.27 -0.04 2.09 2.69 3g6bB1 GLU 201 HB3 -0.05 -0.08 0.01 -0.04 1.99 1.83 3g6bB1 GLU 201 HG2 0.00 0.12 0.05 -0.04 2.34 2.47 3g6bB1 GLU 201 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 3g6bB1 THR 202 H -0.08 0.34 -0.10 -0.55 8.28 7.89 3g6bB1 THR 202 HA -0.08 0.02 0.42 -0.75 4.39 3.99 3g6bB1 THR 202 HB -0.07 0.10 0.02 -0.04 4.32 4.33 3g6bB1 THR 202 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.15 3g6bB1 VAL 203 H -0.22 0.24 -0.39 -0.55 8.24 7.32 3g6bB1 VAL 203 HA -0.16 0.02 0.44 -0.75 4.13 3.68 3g6bB1 VAL 203 HB -0.94 0.19 0.16 -0.04 2.12 1.48 3g6bB1 VAL 203 HG13 -0.14 -0.02 -0.00 -0.04 0.97 0.77 3g6bB1 VAL 203 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 3g6bB1 GLY 204 H -0.38 0.45 -0.19 -0.55 8.43 7.76 3g6bB1 GLY 204 HA2 -0.22 0.02 0.48 -0.51 4.01 3.78 3g6bB1 GLY 204 HA3 -0.20 0.07 0.36 -0.51 4.01 3.72 3g6bB1 LYS 205 H -0.12 0.52 0.01 -0.55 8.42 8.27 3g6bB1 LYS 205 HA -0.06 0.01 0.40 -0.75 4.32 3.92 3g6bB1 LYS 205 HB2 -0.07 0.06 0.21 -0.04 1.87 2.03 3g6bB1 LYS 205 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.67 3g6bB1 LYS 205 HG2 -0.06 0.09 0.07 -0.04 1.46 1.52 3g6bB1 LYS 205 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.38 3g6bB1 LYS 205 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 3g6bB1 LYS 205 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 3g6bB1 LYS 205 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 3g6bB1 LYS 205 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 3g6bB1 THR 206 H -0.08 0.68 -0.05 -0.55 8.28 8.28 3g6bB1 THR 206 HA -0.05 -0.00 0.42 -0.75 4.39 4.01 3g6bB1 THR 206 HB -0.07 0.11 0.13 -0.04 4.32 4.44 3g6bB1 THR 206 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.06 3g6bB1 LEU 207 H -0.07 0.43 -0.28 -0.55 8.37 7.90 3g6bB1 LEU 207 HA -0.03 0.03 0.51 -0.75 4.35 4.11 3g6bB1 LEU 207 HB2 -0.06 0.17 0.18 -0.04 1.64 1.89 3g6bB1 LEU 207 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.57 3g6bB1 LEU 207 HG -0.07 0.16 0.12 -0.04 1.64 1.81 3g6bB1 LEU 207 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3g6bB1 LEU 207 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3g6bB1 GLN 208 H -0.04 0.50 -0.06 -0.55 8.47 8.32 3g6bB1 GLN 208 HA -0.01 0.01 0.50 -0.75 4.36 4.11 3g6bB1 GLN 208 HB2 -0.02 0.18 0.20 -0.04 2.15 2.47 3g6bB1 GLN 208 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.96 3g6bB1 GLN 208 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 3g6bB1 GLN 208 HG3 -0.04 0.22 0.11 -0.04 2.39 2.64 3g6bB1 GLN 208 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 3g6bB1 GLN 208 HE22 -0.05 0.03 -0.12 -0.04 7.69 7.51 3g6bB1 ASN 209 H -0.02 0.55 -0.12 -0.55 8.53 8.40 3g6bB1 ASN 209 HA 0.02 0.01 0.46 -0.75 4.76 4.49 3g6bB1 ASN 209 HB2 -0.03 0.14 0.07 -0.04 2.88 3.03 3g6bB1 ASN 209 HB3 -0.01 -0.06 0.08 -0.04 2.79 2.76 3g6bB1 ASN 209 HD21 -0.03 -0.06 -0.11 -0.04 7.03 6.79 3g6bB1 ASN 209 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 3g6bB1 MET 210 H 0.00 0.31 -0.50 -0.55 8.47 7.73 3g6bB1 MET 210 HA 0.06 0.02 0.57 -0.75 4.52 4.42 3g6bB1 MET 210 HB2 0.01 0.20 0.29 -0.04 2.15 2.61 3g6bB1 MET 210 HB3 0.04 -0.06 -0.02 -0.04 2.03 1.95 3g6bB1 MET 210 HG2 -0.03 0.11 0.06 -0.04 2.63 2.73 3g6bB1 MET 210 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.51 3g6bB1 MET 210 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 3g6bB1 VAL 211 H 0.03 0.51 0.02 -0.55 8.24 8.24 3g6bB1 VAL 211 HA 0.03 0.01 0.43 -0.75 4.13 3.84 3g6bB1 VAL 211 HB 0.02 0.13 0.18 -0.04 2.12 2.41 3g6bB1 VAL 211 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 3g6bB1 VAL 211 HG23 0.01 0.07 0.09 -0.04 0.95 1.08 3g6bB1 ARG 212 H 0.04 0.51 -0.18 -0.55 8.46 8.29 3g6bB1 ARG 212 HA 0.02 0.01 0.39 -0.75 4.34 4.01 3g6bB1 ARG 212 HB2 0.04 0.14 0.20 -0.04 1.90 2.24 3g6bB1 ARG 212 HB3 0.07 0.02 0.02 -0.04 1.80 1.87 3g6bB1 ARG 212 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 3g6bB1 ARG 212 HG3 0.02 -0.04 0.06 -0.04 1.67 1.66 3g6bB1 ARG 212 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 3g6bB1 ARG 212 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 3g6bB1 PHE 213 H 0.20 0.61 -0.10 -0.55 8.34 8.50 3g6bB1 PHE 213 HA -0.01 -0.02 0.41 -0.75 4.62 4.25 3g6bB1 PHE 213 HB2 -0.01 0.07 0.21 -0.04 3.15 3.38 3g6bB1 PHE 213 HB3 -0.01 0.12 0.26 -0.04 3.06 3.39 3g6bB1 PHE 213 HD2 -0.01 0.02 0.01 -0.04 7.28 7.27 3g6bB1 PHE 213 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.32 3g6bB1 PHE 213 HZ -0.00 0.00 -0.01 -0.04 7.32 7.26 3g6bB1 MET 214 H 0.14 0.64 -0.22 -0.55 8.47 8.49 3g6bB1 MET 214 HA -0.13 -0.05 0.35 -0.75 4.52 3.93 3g6bB1 MET 214 HB2 0.04 0.19 0.21 -0.04 2.15 2.55 3g6bB1 MET 214 HB3 0.00 -0.06 -0.04 -0.04 2.03 1.89 3g6bB1 MET 214 HG2 0.13 0.11 0.04 -0.04 2.63 2.88 3g6bB1 MET 214 HG3 0.05 -0.06 -0.01 -0.04 2.56 2.50 3g6bB1 MET 214 HE3 -0.01 0.00 0.06 -0.04 2.10 2.11 3g6bB1 GLU 215 H -0.02 0.54 -0.17 -0.55 8.60 8.40 3g6bB1 GLU 215 HA -0.04 0.01 0.64 -0.75 4.29 4.15 3g6bB1 GLU 215 HB2 -0.02 0.15 0.19 -0.04 2.09 2.38 3g6bB1 GLU 215 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.90 3g6bB1 GLU 215 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 3g6bB1 GLU 215 HG3 -0.00 0.41 0.12 -0.04 2.34 2.83 3g6bB1 ASN 216 H -0.09 0.56 0.02 -0.55 8.53 8.48 3g6bB1 ASN 216 HA -0.07 0.03 0.57 -0.75 4.76 4.54 3g6bB1 ASN 216 HB2 -0.12 0.15 0.18 -0.04 2.88 3.06 3g6bB1 ASN 216 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.64 3g6bB1 ASN 216 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 3g6bB1 ASN 216 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 3g6bB1 ILE 217 H -0.31 0.55 -0.04 -0.55 8.25 7.90 3g6bB1 ILE 217 HA -0.18 0.06 0.66 -0.75 4.18 3.96 3g6bB1 ILE 217 HB -0.35 -0.01 0.08 -0.04 1.89 1.57 3g6bB1 ILE 217 HG12 -0.16 0.04 -0.08 -0.04 1.49 1.24 3g6bB1 ILE 217 HG13 -0.12 -0.06 -0.24 -0.04 1.21 0.75 3g6bB1 ILE 217 HG23 -0.81 0.06 0.02 -0.04 0.93 0.16 3g6bB1 ILE 217 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 3g6bB1 VAL 218 H -0.12 0.42 -0.21 -0.55 8.24 7.79 3g6bB1 VAL 218 HA -0.05 0.01 0.42 -0.75 4.13 3.75 3g6bB1 VAL 218 HB -0.05 0.16 0.26 -0.04 2.12 2.44 3g6bB1 VAL 218 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 3g6bB1 VAL 218 HG23 -0.04 0.07 0.13 -0.04 0.95 1.07 3g6bB1 LYS 219 H -0.06 0.48 -0.19 -0.55 8.42 8.10 3g6bB1 LYS 219 HA -0.03 -0.02 0.35 -0.75 4.32 3.87 3g6bB1 LYS 219 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 3g6bB1 LYS 219 HB3 -0.05 0.15 0.16 -0.04 1.79 2.01 3g6bB1 LYS 219 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.18 3g6bB1 LYS 219 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.39 3g6bB1 LYS 219 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3g6bB1 LYS 219 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 3g6bB1 LYS 219 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3g6bB1 LYS 219 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3g6bB1 LEU 220 H -0.07 0.42 -0.26 -0.55 8.37 7.92 3g6bB1 LEU 220 HA -0.03 0.01 0.47 -0.75 4.35 4.04 3g6bB1 LEU 220 HB2 -0.06 0.04 0.16 -0.04 1.64 1.74 3g6bB1 LEU 220 HB3 -0.08 0.06 0.25 -0.04 1.64 1.83 3g6bB1 LEU 220 HG -0.03 -0.03 -0.29 -0.04 1.64 1.25 3g6bB1 LEU 220 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3g6bB1 LEU 220 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.80 3g6bB1 LEU 221 H -0.05 0.76 -0.10 -0.55 8.37 8.43 3g6bB1 LEU 221 HA -0.02 -0.04 0.39 -0.75 4.35 3.92 3g6bB1 LEU 221 HB2 -0.04 0.21 0.26 -0.04 1.64 2.03 3g6bB1 LEU 221 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.48 3g6bB1 LEU 221 HG -0.02 -0.07 0.05 -0.04 1.64 1.56 3g6bB1 LEU 221 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3g6bB1 LEU 221 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 3g6bB1 GLN 222 H -0.03 0.62 -0.08 -0.55 8.47 8.44 3g6bB1 GLN 222 HA -0.01 -0.03 0.44 -0.75 4.36 4.01 3g6bB1 GLN 222 HB2 -0.02 0.14 0.17 -0.04 2.15 2.41 3g6bB1 GLN 222 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 3g6bB1 GLN 222 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.34 3g6bB1 GLN 222 HG3 -0.02 0.11 0.06 -0.04 2.39 2.50 3g6bB1 GLN 222 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 3g6bB1 GLN 222 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3g6bB1 GLU 223 H -0.01 0.58 -0.11 -0.55 8.60 8.51 3g6bB1 GLU 223 HA -0.00 -0.02 0.40 -0.75 4.29 3.92 3g6bB1 GLU 223 HB2 -0.01 0.18 0.17 -0.04 2.09 2.39 3g6bB1 GLU 223 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.93 3g6bB1 GLU 223 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.28 3g6bB1 GLU 223 HG3 -0.01 0.16 0.12 -0.04 2.34 2.57 3g6bB1 VAL 224 H -0.01 0.49 -0.19 -0.55 8.24 7.98 3g6bB1 VAL 224 HA 0.01 0.02 0.46 -0.75 4.13 3.86 3g6bB1 VAL 224 HB -0.01 0.14 0.25 -0.04 2.12 2.45 3g6bB1 VAL 224 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 3g6bB1 VAL 224 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 3g6bB1 ARG 225 H -0.01 0.68 0.12 -0.55 8.46 8.70 3g6bB1 ARG 225 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 3g6bB1 ARG 225 HB2 -0.01 0.13 0.22 -0.04 1.90 2.21 3g6bB1 ARG 225 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 3g6bB1 ARG 225 HG2 -0.01 -0.05 0.12 -0.04 1.67 1.69 3g6bB1 ARG 225 HG3 -0.01 0.06 0.08 -0.04 1.67 1.76 3g6bB1 ARG 225 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 3g6bB1 ARG 225 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 3g6bB1 ASN 226 H 0.00 0.82 -0.15 -0.55 8.53 8.65 3g6bB1 ASN 226 HA 0.01 -0.04 0.49 -0.75 4.76 4.46 3g6bB1 ASN 226 HB2 0.00 0.25 0.13 -0.04 2.88 3.22 3g6bB1 ASN 226 HB3 0.01 0.06 0.07 -0.04 2.79 2.89 3g6bB1 ASN 226 HD21 0.00 -0.03 0.01 -0.04 7.03 6.98 3g6bB1 ASN 226 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 3g6bB1 SER 227 H 0.02 0.62 -0.17 -0.55 8.46 8.38 3g6bB1 SER 227 HA 0.03 0.00 0.59 -0.75 4.49 4.36 3g6bB1 SER 227 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 3g6bB1 SER 227 HB3 0.03 0.12 0.22 -0.04 3.93 4.26 3g6bB1 LEU 228 H 0.03 0.50 -0.08 -0.55 8.37 8.27 3g6bB1 LEU 228 HA 0.14 0.06 0.56 -0.75 4.35 4.35 3g6bB1 LEU 228 HB2 0.01 0.09 0.19 -0.04 1.64 1.88 3g6bB1 LEU 228 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 3g6bB1 LEU 228 HG 0.01 0.12 -0.01 -0.04 1.64 1.72 3g6bB1 LEU 228 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 3g6bB1 LEU 228 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3g6bB1 ASP 229 H 0.04 0.57 -0.00 -0.55 8.40 8.45 3g6bB1 ASP 229 HA 0.05 0.02 0.41 -0.75 4.63 4.35 3g6bB1 ASP 229 HB2 0.02 0.11 0.23 -0.04 2.71 3.04 3g6bB1 ASP 229 HB3 0.02 -0.03 0.05 -0.04 2.70 2.71 3g6bB1 THR 230 H 0.04 0.49 -0.02 -0.55 8.28 8.24 3g6bB1 THR 230 HA 0.02 -0.02 0.30 -0.75 4.39 3.94 3g6bB1 THR 230 HB 0.03 0.08 0.10 -0.04 4.32 4.50 3g6bB1 THR 230 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 3g6bB1 SER 231 H 0.08 0.34 -0.57 -0.55 8.46 7.76 3g6bB1 SER 231 HA -0.01 0.02 0.56 -0.75 4.49 4.31 3g6bB1 SER 231 HB2 0.20 0.24 0.24 -0.04 3.95 4.59 3g6bB1 SER 231 HB3 -0.02 -0.08 -0.02 -0.04 3.93 3.77 3g6bB1 LYS 232 H 0.22 0.80 0.08 -0.55 8.42 8.97 3g6bB1 LYS 232 HA 0.31 -0.03 0.39 -0.75 4.32 4.25 3g6bB1 LYS 232 HB2 0.25 0.04 0.14 -0.04 1.87 2.27 3g6bB1 LYS 232 HB3 0.13 0.06 0.26 -0.04 1.79 2.20 3g6bB1 LYS 232 HG2 0.10 -0.04 -0.20 -0.04 1.46 1.29 3g6bB1 LYS 232 HG3 0.21 -0.05 -0.01 -0.04 1.46 1.57 3g6bB1 LYS 232 HD2 0.06 -0.03 0.01 -0.04 1.69 1.68 3g6bB1 LYS 232 HD3 0.05 0.03 0.02 -0.04 1.68 1.73 3g6bB1 LYS 232 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 3g6bB1 LYS 232 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 3g6bB1 GLU 233 H 0.06 0.76 -0.02 -0.55 8.60 8.86 3g6bB1 GLU 233 HA 0.03 -0.03 0.30 -0.75 4.29 3.84 3g6bB1 GLU 233 HB2 0.03 0.17 0.09 -0.04 2.09 2.34 3g6bB1 GLU 233 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 3g6bB1 GLU 233 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 3g6bB1 GLU 233 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 3g6bB1 SER 234 H 0.00 0.51 -0.10 -0.55 8.46 8.33 3g6bB1 SER 234 HA -0.01 -0.00 0.48 -0.75 4.49 4.21 3g6bB1 SER 234 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 3g6bB1 SER 234 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 3g6bB1 LEU 235 H -0.04 0.63 -0.17 -0.55 8.37 8.24 3g6bB1 LEU 235 HA -0.05 0.00 0.55 -0.75 4.35 4.10 3g6bB1 LEU 235 HB2 -0.19 0.36 0.23 -0.04 1.64 2.00 3g6bB1 LEU 235 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.45 3g6bB1 LEU 235 HG -0.12 -0.07 0.07 -0.04 1.64 1.48 3g6bB1 LEU 235 HD13 -0.14 0.01 0.00 -0.04 0.93 0.76 3g6bB1 LEU 235 HD23 -0.68 -0.01 -0.02 -0.04 0.89 0.14 3g6bB1 SER 236 H 0.01 0.66 -0.02 -0.55 8.46 8.56 3g6bB1 SER 236 HA 0.03 0.01 0.54 -0.75 4.49 4.31 3g6bB1 SER 236 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 3g6bB1 SER 236 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 3g6bB1 GLU 237 H -0.00 0.61 -0.02 -0.55 8.60 8.64 3g6bB1 GLU 237 HA -0.01 0.00 0.42 -0.75 4.29 3.95 3g6bB1 GLU 237 HB2 -0.01 0.02 0.14 -0.04 2.09 2.21 3g6bB1 GLU 237 HB3 -0.01 0.13 0.22 -0.04 1.99 2.29 3g6bB1 GLU 237 HG2 -0.02 -0.01 -0.22 -0.04 2.34 2.04 3g6bB1 GLU 237 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 3g6bB1 LYS 238 H -0.03 0.45 -0.32 -0.55 8.42 7.96 3g6bB1 LYS 238 HA -0.06 0.02 0.43 -0.75 4.32 3.95 3g6bB1 LYS 238 HB2 -0.03 0.25 0.25 -0.04 1.87 2.30 3g6bB1 LYS 238 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 3g6bB1 LYS 238 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.41 3g6bB1 LYS 238 HG3 -0.08 -0.06 0.05 -0.04 1.46 1.32 3g6bB1 LYS 238 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.60 3g6bB1 LYS 238 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 3g6bB1 LYS 238 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 3g6bB1 LYS 238 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.89 3g6bB1 SER 239 H -0.03 0.50 -0.10 -0.55 8.46 8.29 3g6bB1 SER 239 HA -0.16 0.00 0.46 -0.75 4.49 4.03 3g6bB1 SER 239 HB2 0.05 -0.08 0.02 -0.04 3.95 3.90 3g6bB1 SER 239 HB3 0.05 0.11 0.15 -0.04 3.93 4.19 3g6bB1 ALA 240 H -0.03 0.42 -0.44 -0.55 8.40 7.81 3g6bB1 ALA 240 HA -0.02 0.01 0.53 -0.75 4.34 4.10 3g6bB1 ALA 240 HB3 -0.02 0.07 0.14 -0.04 1.41 1.56 3g6bB1 GLU 241 H -0.05 0.56 -0.04 -0.55 8.60 8.52 3g6bB1 GLU 241 HA -0.05 -0.01 0.39 -0.75 4.29 3.87 3g6bB1 GLU 241 HB2 -0.07 0.16 0.20 -0.04 2.09 2.34 3g6bB1 GLU 241 HB3 -0.06 -0.06 0.08 -0.04 1.99 1.91 3g6bB1 GLU 241 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 3g6bB1 GLU 241 HG3 -0.04 0.07 0.12 -0.04 2.34 2.46 3g6bB1 ILE 242 H -0.13 0.35 -0.31 -0.55 8.25 7.62 3g6bB1 ILE 242 HA -0.14 0.04 0.47 -0.75 4.18 3.80 3g6bB1 ILE 242 HB -0.29 0.05 0.19 -0.04 1.89 1.79 3g6bB1 ILE 242 HG12 -0.30 0.06 0.02 -0.04 1.49 1.23 3g6bB1 ILE 242 HG13 -0.80 -0.03 -0.03 -0.04 1.21 0.31 3g6bB1 ILE 242 HG23 -0.29 -0.01 -0.15 -0.04 0.93 0.44 3g6bB1 ILE 242 HD13 -0.45 -0.01 -0.00 -0.04 0.88 0.37 3g6bB1 ASP 243 H -0.07 0.69 -0.02 -0.55 8.40 8.46 3g6bB1 ASP 243 HA -0.01 -0.02 0.45 -0.75 4.63 4.29 3g6bB1 ASP 243 HB2 -0.00 0.04 0.18 -0.04 2.71 2.88 3g6bB1 ASP 243 HB3 -0.02 0.10 0.24 -0.04 2.70 2.98 3g6bB1 SER 244 H -0.04 0.65 -0.10 -0.55 8.46 8.43 3g6bB1 SER 244 HA -0.02 -0.01 0.34 -0.75 4.49 4.05 3g6bB1 SER 244 HB2 -0.03 -0.05 0.03 -0.04 3.95 3.87 3g6bB1 SER 244 HB3 -0.03 0.08 0.12 -0.04 3.93 4.06 3g6bB1 ALA 245 H -0.05 0.46 -0.21 -0.55 8.40 8.05 3g6bB1 ALA 245 HA -0.05 -0.02 0.38 -0.75 4.34 3.89 3g6bB1 ALA 245 HB3 -0.06 0.05 0.15 -0.04 1.41 1.51 3g6bB1 THR 246 H -0.04 0.48 -0.31 -0.55 8.28 7.87 3g6bB1 THR 246 HA -0.06 -0.03 0.40 -0.75 4.39 3.95 3g6bB1 THR 246 HB 0.00 0.14 0.16 -0.04 4.32 4.58 3g6bB1 THR 246 HG23 0.04 -0.04 -0.08 -0.04 1.22 1.10 3g6bB1 LYS 247 H -0.02 0.68 0.03 -0.55 8.42 8.55 3g6bB1 LYS 247 HA -0.01 -0.04 0.43 -0.75 4.32 3.94 3g6bB1 LYS 247 HB2 -0.02 0.22 0.21 -0.04 1.87 2.24 3g6bB1 LYS 247 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 3g6bB1 LYS 247 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 3g6bB1 LYS 247 HG3 -0.01 0.15 0.01 -0.04 1.46 1.57 3g6bB1 LYS 247 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3g6bB1 LYS 247 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 3g6bB1 LYS 247 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3g6bB1 LYS 247 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3g6bB1 VAL 248 H -0.04 0.49 -0.31 -0.55 8.24 7.83 3g6bB1 VAL 248 HA -0.03 -0.02 0.32 -0.75 4.13 3.64 3g6bB1 VAL 248 HB -0.06 0.30 0.17 -0.04 2.12 2.48 3g6bB1 VAL 248 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.79 3g6bB1 VAL 248 HG23 -0.04 0.06 0.03 -0.04 0.95 0.96 3g6bB1 LEU 249 H -0.08 0.36 -0.15 -0.55 8.37 7.96 3g6bB1 LEU 249 HA -0.11 -0.01 0.41 -0.75 4.35 3.88 3g6bB1 LEU 249 HB2 -0.17 0.05 0.22 -0.04 1.64 1.69 3g6bB1 LEU 249 HB3 -0.09 0.02 0.14 -0.04 1.64 1.67 3g6bB1 LEU 249 HG -0.41 -0.02 0.05 -0.04 1.64 1.22 3g6bB1 LEU 249 HD13 -0.25 -0.02 0.05 -0.04 0.93 0.67 3g6bB1 LEU 249 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 3g6bB1 GLU 250 H -0.03 0.41 -0.03 -0.55 8.60 8.40 3g6bB1 GLU 250 HA -0.01 0.03 0.53 -0.75 4.29 4.09 3g6bB1 GLU 250 HB2 0.00 -0.07 0.09 -0.04 2.09 2.08 3g6bB1 GLU 250 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 3g6bB1 GLU 250 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.24 3g6bB1 GLU 250 HG3 -0.00 0.06 -0.21 -0.04 2.34 2.14 3g6bB1 GLU 251 H -0.02 0.57 -0.11 -0.55 8.60 8.49 3g6bB1 GLU 251 HA -0.01 -0.05 0.33 -0.75 4.29 3.81 3g6bB1 GLU 251 HB2 -0.02 0.34 0.12 -0.04 2.09 2.49 3g6bB1 GLU 251 HB3 -0.02 0.01 0.05 -0.04 1.99 1.98 3g6bB1 GLU 251 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 3g6bB1 GLU 251 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 3g6bB1 THR 252 H -0.03 0.38 -0.34 -0.55 8.28 7.75 3g6bB1 THR 252 HA -0.01 0.15 0.43 -0.75 4.39 4.20 3g6bB1 THR 252 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 3g6bB1 THR 252 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.18